├── .gitignore ├── LICENSE ├── README.md ├── bin └── win32.zip ├── manual ├── manual-cn │ ├── everb.sty │ ├── fig │ │ └── logo.pdf │ ├── manual-cn.pdf │ ├── manual-cn.tex │ └── setup │ │ ├── format.tex │ │ └── package.tex └── manual-en │ ├── fig │ └── logo.pdf │ ├── manual-en.pdf │ └── manual-en.tex ├── src ├── BLAS.f ├── LAPACK.f ├── Makefile ├── Makefile-ifort_mkl ├── interface.f90 ├── main.f90 ├── rw.f90 ├── symmetry.f90 ├── thermo.f90 ├── util.f90 └── vibfreq.f90 └── test ├── ACES ├── ACES2 │ ├── ch4-a2.out │ ├── job.inp │ └── job.out └── ACES3 │ ├── ch4-a3.out │ ├── job.inp │ └── job.out ├── ATOM ├── job.inp └── job.out ├── CFour ├── geh4 │ ├── GRD │ ├── geh4.inp │ ├── geh4.out │ ├── job.inp │ └── job.out └── h2o-nosymm │ ├── GRD │ ├── h2o-c1.inp │ ├── h2o-c1.out │ ├── job.inp │ └── job.out ├── Gaussian09 ├── C60 │ ├── c60.fchk │ ├── job.inp │ └── job.out ├── CH4-at-C60 │ ├── ch4-c60-opt-b3-symmT.fchk │ ├── job.inp │ └── job.out ├── H2O-Raman │ ├── h2o.fchk │ ├── h2o.inp │ ├── job.inp │ └── job.out ├── XeF6 │ ├── job.inp │ ├── job.out │ └── xef6.fchk └── water-dimer │ ├── 0000-w2-lm0.fchk │ ├── job.inp │ └── job.out ├── MOLDEN ├── C6H6-VIBRATIONS-1.ref.mol ├── job.inp └── job.out ├── Molpro ├── ch4.inp ├── ch4.out ├── job.inp └── job.out ├── NWChem ├── dft.fd_ddipole ├── dft.hess ├── h2o.nw ├── h2o.out ├── job.inp └── job.out ├── ORCA ├── h2o.hess ├── h2o.inp ├── job.inp └── job.out ├── OpenMOPAC ├── CH4.mop ├── CH4.out ├── job.inp └── job.out ├── PSI4 ├── h2o.inp ├── h2o.out ├── job.inp └── job.out ├── expt-freq ├── step1 │ ├── GRD │ ├── h2o.out │ ├── step1.inp │ ├── step1.out │ └── step1.umv └── step2 │ ├── step1.umv │ ├── step2.inp │ └── step2.out └── gsva └── url.txt /.gitignore: -------------------------------------------------------------------------------- 1 | 2 | *.o 3 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2017 Wenli Zou 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # UniMoVib 2 | A unified interface for molecular harmonic vibrational frequency calculations. 3 | 4 | The UniMoVib program was originally written by Wenli Zou in FORTRAN 77 during 2014 and 2015 at Southern Methodist University (SMU), Dallas, Texas, within the framework of the LocalMode (now LModeA) program of the Computational and Theoretical Chemistry Group (CATCO) of SMU. This work was supported by the NSF grants CHE 1152357 and CHE 1464906. Guidance from the late Dr. Dieter Cremer is acknowledged. After being rewritten in Fortran 90 in the spring of 2017, UniMoVib has been released as a stand-alone program. 5 | 6 | ## Latest Versions 7 | Version 1.5.2 (Aug/14/2024). 8 | 9 | 1. Bug fix in reading "AMASS" from the UniMoVib data file. 10 | 2. The new format of APT by [Molpro](http://www.molpro.net/) (ver. > 2015) has been supported (in subroutine RdMolp). 11 | 3. In the GSVA calculation, print a Molden file of the sub-system. 12 | 13 | Version 1.5.1 (Feb/17/2023). 14 | 15 | 1. Bug fix in reading the GRD file saved by [CFour](http://www.cfour.de/) with ECP. 16 | 17 | Version 1.5.0 (Jan/19/2023). 18 | 19 | 1. Checkdata is printed for [BDF](http://bdf.theochem.cn:7226). 20 | 2. Gradient information is printed for [Gaussian](http://www.gaussian.com/), [CFour](http://www.cfour.de/) (analytical Hessian only), and UniMoVib. 21 | 3. The format of the UniMoVib data file has been updated. 22 | 23 | Version 1.4.4 (Dec/28/2021). 24 | 25 | 1. Improved GCC version 10 (gfortran) compatibility. 26 | 27 | Version 1.4.3 (Jul/19/2021). 28 | 29 | 1. The most abundant or the longest lived isotopic masses of the elements Rb-Np, Hs, Rg, and Og have been updated. 30 | 31 | Version 1.4.2 (Jul/03/2021). 32 | 33 | 1. [xTB](https://github.com/grimme-lab/xtb/) has been supported. 34 | 35 | Version 1.4.1 (May/02/2021). 36 | 37 | 1. [PyVibMS](https://github.com/smutao/PyVibMS) has been supported to visualize vibrational modes (by Y. Tao). 38 | 2. The latest version of ifort with MKL may be used in Makefile. 39 | 40 | Version 1.4.0 (Mar/22/2021). 41 | 42 | 1. Raman scattering activities and depolarization ratios may be calculated for the data files saved by Gaussian, Gamess, Firefly, and Orca. 43 | 2. The Hessian file saved by the latest version of Orca may be read correctly. 44 | 45 | Version 1.3.5 (Nov/20/2020). 46 | 47 | 1. An ASCII data file of subsystem may be generated by GSVA. 48 | 49 | Version 1.3.4 (Oct/24/2020). 50 | 51 | 1. The format of UniMoVib data file has been updated. See sec. A.1 of the manual. 52 | 53 | Version 1.3.3 (Jun/22/2020). 54 | 55 | 1. Bug fix in symmetry analysis. 56 | 2. The manual has been updated. 57 | 58 | Version 1.3.2 (May/28/2020). 59 | 60 | 1. Bug fix in symmetry analysis. 61 | 62 | Version 1.3.1 (May/22/2020). 63 | 64 | 1. Generalized subsystem vibrational analysis (GSVA) by Y. Tao may be performed. 65 | 2. Cartesian coordinates may be provided in the input file through `qcprog=xyzinp`. 66 | 67 | Version 1.3.0 (Apr/29/2020). 68 | 69 | 1. Due to Jahn-Teller effects or numerical noise, sometimes the irreps of vibrational normal modes cannot be determined by the program. A new keyword `IFSymtz` has been introduced into the program which may symmetrize the vibrational normal modes. 70 | 2. The longest lived isotopic masses have been updated for the elements with Z > 93. 71 | 72 | ## Features 73 | 74 | 1. Calculate harmonic vibrational frequencies and (optional) I.R. & Raman intensities from Hessian, coordinates, and other related data generated by quantum chemistry programs or by the user manually. Nearly 30 quantum chemistry programs have been supported. 75 | 2. Calculate atomic IR charges of planar and linear molecules. Reference: Theor. Chem. Acc. 131, 1139 (2012). 76 | 3. Analyze point group of geometry and irreducible representations of normal modes in full symmetry. 77 | 4. Thermochemistry calculation uses the point group in full symmetry, and the results are printed in Gaussian-style. 78 | 5. Save data files for animation of normal modes using [Gabedit](http://gabedit.sourceforge.net/), [Molden](https://www.theochem.ru.nl/molden/), or [PyVibMS](https://github.com/smutao/PyVibMS). 79 | 6. Set up isotopic masses, temperature, pressure, scale factor and/or experimental frequencies, and so on. 80 | 7. Can be used as a third party module for frequency and thermochemistry calculations in a quantum chemistry program, for example, [BDF](http://182.92.69.169:7226/). 81 | 8. Interface to [LModeA](https://sites.smu.edu/dedman/catco/) for the local mode analysis (e.g. force constants of chemical bonds, bond angles, and so on). 82 | 9. Generalized subsystem vibrational analysis (GSVA). References: J. Chem. Theory Comput. 14, 2558 (2018) and Theor. Chem. Acc. 140, 83 | 31 (2021). 84 | 85 | ## Supported quantum chemistry programs 86 | 87 | * [Aces](http://www.qtp.ufl.edu/ACES/) 88 | * [Adf](http://www.scm.com/) 89 | * Ampac 2.x. See [Semichem, Inc.](http://www.semichem.com/) 90 | * [Amsol](http://comp.chem.umn.edu/amsol/) 91 | * [BDF](http://182.92.69.169:7226/) 92 | * [CFour](http://www.cfour.de/) 93 | * [Columbus](http://www.univie.ac.at/columbus/) 94 | * [CP2k](http://www.cp2k.org/) 95 | * [Crystal](http://www.crystal.unito.it/) 96 | * [Dalton](http://daltonprogram.org/) 97 | * [deMon2k](http://www.demon-software.com/public_html/) 98 | * [Dmol3](http://accelrys.com/) 99 | * [Fhi-Aims](https://aimsclub.fhi-berlin.mpg.de/) 100 | * [Firefly](http://classic.chem.msu.su/gran/gamess/) 101 | * [Gabedit](http://gabedit.sourceforge.net/) 102 | * [Gamess](http://www.msg.chem.iastate.edu/gamess/) 103 | * [Gamess-UK](http://www.cfs.dl.ac.uk/) 104 | * [Gaussian](http://www.gaussian.com/) 105 | * [Hyperchem](http://www.hyper.com/) 106 | * [Jaguar](http://www.schrodinger.com/) 107 | * [Molcas](http://www.molcas.org/) and [OpenMolcas](https://gitlab.com/Molcas/OpenMolcas) 108 | * [Molden](https://www.theochem.ru.nl/molden/) 109 | * [Molpro](http://www.molpro.net/) 110 | * [Mopac](http://openmopac.net/). See also Mo-g in [Scigress](http://www.scigress.com/) 111 | * [NWChem](http://www.nwchem-sw.org/index.php/Main_Page) 112 | * [Orca](https://orcaforum.kofo.mpg.de) 113 | * [Pqs](http://www.pqs-chem.com/) 114 | * [Psi4](http://www.psicode.org/) 115 | * [Q-Chem](http://www.q-chem.com/) 116 | * [Spartan](http://www.wavefun.com/) 117 | * [Turbomole](http://www.cosmologic.de/) 118 | * [xTB](https://github.com/grimme-lab/xtb/) 119 | -------------------------------------------------------------------------------- /bin/win32.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zorkzou/UniMoVib/6e652889f104abd3313e5d3b54b000b9008c111a/bin/win32.zip -------------------------------------------------------------------------------- /manual/manual-cn/fig/logo.pdf: -------------------------------------------------------------------------------- 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/manual/manual-cn/setup/package.tex: -------------------------------------------------------------------------------- 1 | %-------------------------------------宏包引用--------------------------------------------------- 2 | \usepackage[paperwidth=216mm,paperheight=279mm,textwidth=176mm,textheight=239mm,left=20mm,right=20mm, top=25mm, bottom=20mm]{geometry} %定义版面: letter 3 | %-------------------------------------------------------------------------------------- 4 | \usepackage{fontspec} 5 | \usepackage{xunicode} 6 | \usepackage{xltxtra} 7 | \usepackage{everb} 8 | \usepackage{listings} 9 | \usepackage{mdwlist} 10 | \usepackage{longtable} 11 | \usepackage{amsfonts,amssymb} 12 | %-------------------------------------------------------------------------------------- 13 | \usepackage[skins,listings,breakable,theorems]{tcolorbox} 14 | 15 | \usepackage{fancybox} % 边框,有阴影,fancybox提供了五种式样\fbox,\shadowbox,\doublebox,\ovalbox,\Ovalbox。 16 | \usepackage{colortbl} % 单元格加背景 17 | \usepackage{fancyhdr} % 页眉和页脚的相关定义 18 | \usepackage[unicode, colorlinks, bookmarksnumbered=true,pdfstartview=FitH,linkcolor=blue,citecolor=red,urlcolor=magenta]{hyperref} % 书签功能，选项去掉链接红色方框 19 | 20 | %\setmonofont{Consolas} % Consolas字体，字母符号连用有问题 21 | 22 | \let\counterwithout\relax 23 | \let\counterwithin\relax 24 | \usepackage{chngcntr} % 公式、图的编号不显示章节号 25 | \counterwithout{equation}{chapter} 26 | \counterwithout{equation}{section} 27 | \counterwithout{figure}{chapter} 28 | \counterwithout{figure}{section} 29 | 30 | \usepackage{bigfoot} % use \verb in footnote 31 | 32 | \usepackage{listings,xcolor} 33 | \lstset{ 34 | extendedchars=false, % non-English characters 35 | lineskip=2pt, 36 | %% backgroundcolor=\color{white}, 37 | basicstyle=\tt\footnotesize\color{black}, % 字体大小和颜色 38 | commentstyle=\tt\color{green!40!black}, 39 | keywordstyle=\tt\color{blue}, 40 | stringstyle=\tt\color{magenta}, 41 | showspaces=false, % underline spaces in the codes 42 | showstringspaces=false, % underline spaces only in a string 43 | showtabs=false, % underline tabs in the codes 44 | %% identifierstyle=\tt\color{red!60!black}, 45 | numbers=left, 46 | numberstyle=\tiny\color{black}, 47 | numberstyle=\scriptsize\color{red!75!black}, 48 | numbersep=14pt, % how far the line-numbers are from the code 49 | texcl=false, % comments in LaTeX if true 50 | % emph={ % keywords to be highlighted 51 | % subroutine, return, 52 | % end 53 | % }, 54 | emphstyle=\sf\bfseries\color{red!50!black}\fcolorbox{orange!40!white}{.}, 55 | %% rulecolor=\color{green}, 56 | %% frame=single, 57 | %% frame=shadowbox, 58 | tabsize=2, % set default tab-size to 2 spaces 59 | } 60 | 61 | \newtcblisting{commandshell}{colback=black,colupper=white,colframe=yellow!75!black, 62 | %listing only,listing options={style=tcblatex,language=sh,numbers=none}, 63 | listing only,listing options={style=tcblatex,numbers=none}, 64 | every listing line={\textcolor{red}{\small\ttfamily\bfseries UserID \$> }}} 65 | 66 | %\newtcblisting{molprojob}{ 67 | %breakable,colback=green!5!white,colframe=green!75!black,left=7mm, 68 | %enhanced, 69 | %listing only, 70 | %listing options={aboveskip=0pt,belowskip=0pt,basicstyle=\ttfamily,numbers=left, 71 | % numberstyle=\scriptsize\color{red!75!black}}, 72 | %overlay={\begin{tcbclipinterior}\fill[red!20!blue!20!white] (frame.south west) 73 | % rectangle ([xshift=5mm]frame.north west);\end{tcbclipinterior}} 74 | %} 75 | -------------------------------------------------------------------------------- /manual/manual-en/fig/logo.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zorkzou/UniMoVib/6e652889f104abd3313e5d3b54b000b9008c111a/manual/manual-en/fig/logo.pdf -------------------------------------------------------------------------------- /manual/manual-en/manual-en.pdf: -------------------------------------------------------------------------------- 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Zou . June 13 2022. 5 | # 6 | 7 | #DIR = ../win32/ 8 | DIR = ../ 9 | NAME = unimovib.exe 10 | EXE = $(DIR)$(NAME) 11 | 12 | OBJ = object 13 | 14 | FCOM = gfortran 15 | COMPFLAGS = -O3 -w -fPIC 16 | # Looking for .o & .mod files here! 17 | COMPFLAGS += -I$(OBJ) -J$(OBJ) 18 | 19 | SRC90 = interface.f90 main.f90 rw.f90 symmetry.f90 thermo.f90 util.f90 vibfreq.f90 20 | SRC77 = BLAS.f LAPACK.f 21 | MODS = 22 | 23 | F90OBJ = $(addprefix $(OBJ)/, $(SRC90:.f90=.o)) 24 | F77OBJ = $(addprefix $(OBJ)/, $(SRC77:.f=.o)) 25 | MODOBJ = $(addprefix $(OBJ)/, $(MODS:.f90=.o)) 26 | 27 | all: $(MODOBJ) $(F90OBJ) $(F77OBJ) 28 | @echo 29 | $(FCOM) $(OBJ)/*.o $(COMPFLAGS) -o $(EXE) 30 | @echo 31 | @echo " --- $(NAME) has been compiled successfully!" 32 | @echo 33 | 34 | $(MODOBJ): $(OBJ)/%.o: %.f90 35 | $(FCOM) -c -o $@ $(COMPFLAGS) $*.f90 36 | # mv *.mod $(OBJ) 37 | 38 | $(F90OBJ): $(OBJ)/%.o: %.f90 39 | $(FCOM) -c -o $@ $(COMPFLAGS) $*.f90 40 | 41 | $(F77OBJ): $(OBJ)/%.o: %.f 42 | $(FCOM) -c -o $@ $(COMPFLAGS) $*.f 43 | 44 | .PHONY: clean 45 | clean: 46 | rm -f $(OBJ)/*.o $(OBJ)/*.mod $(OBJ)/*.MOD 47 | -------------------------------------------------------------------------------- /src/Makefile-ifort_mkl: -------------------------------------------------------------------------------- 1 | # 2 | # This Makefile may be used for ifort + mkl under Linux. 3 | # 4 | # Written by W. Zou . June 13 2022. 5 | # 6 | 7 | DIR = ../ 8 | NAME = unimovib.exe 9 | EXE = $(DIR)$(NAME) 10 | 11 | OBJ = object 12 | 13 | FCOM = ifort 14 | COMPFLAGS = -O3 15 | # Looking for .o & .mod files here! 16 | COMPFLAGS += -I$(OBJ) -module $(OBJ) 17 | 18 | # intel mkl 19 | # MKLROOT = /opt/compiler/parallel_studio_xe_2020/mkl 20 | COMPFLAGS += -L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -ldl -i8 21 | 22 | SRC90 = interface.f90 main.f90 rw.f90 symmetry.f90 thermo.f90 util.f90 vibfreq.f90 23 | MODS = 24 | 25 | F90OBJ = $(addprefix $(OBJ)/, $(SRC90:.f90=.o)) 26 | MODOBJ = $(addprefix $(OBJ)/, $(MODS:.f90=.o)) 27 | 28 | all: $(MODOBJ) $(F90OBJ) 29 | @echo 30 | $(FCOM) $(OBJ)/*.o $(COMPFLAGS) -o $(EXE) 31 | @echo 32 | @echo " <<< $(NAME) has been compiled successfully! >>>" 33 | @echo 34 | 35 | $(MODOBJ): $(OBJ)/%.o: %.f90 36 | $(FCOM) -c -o $@ $(COMPFLAGS) $*.f90 37 | 38 | $(F90OBJ): $(OBJ)/%.o: %.f90 39 | $(FCOM) -c -o $@ $(COMPFLAGS) $*.f90 40 | 41 | .PHONY: clean 42 | clean: 43 | rm -f $(OBJ)/*.o $(OBJ)/*.mod 44 | 45 | -------------------------------------------------------------------------------- /src/main.f90: -------------------------------------------------------------------------------- 1 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2 | ! 3 | ! UniMoVib: a unified interface for molecular harmonic vibrational frequency calculations. 4 | ! 5 | ! Wenli Zou, Email: qcband@gmail.com 6 | ! Institute of Modern Physics, Northwest University, Xi'an, Shaanxi, China 7 | ! 8 | ! and 9 | ! 10 | ! Yunwen Tao, Email: ywtao.smu@gmail.com 11 | ! Department of Chemistry, Southern Methodist University, Dallas, TX, USA 12 | ! 13 | ! The UniMoVib program was originally written by Wenli Zou in FORTRAN 77 during 2014 and 2015 at Southern Methodist University 14 | ! (SMU), Dallas, Texas, within the framework of the LocalMode program of the Computational and Theoretical Chemistry Group (CATCO) 15 | ! of SMU. This work was supported by the NSF grants CHE 1152357 and CHE 1464906. Guidance from the late Dr. Dieter Cremer is 16 | ! acknowledged. After being rewritten in Fortran 90 in the spring of 2017, UniMoVib has been released as a stand-alone program. 17 | ! 18 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 19 | program UniMoVib 20 | implicit real(kind=8) (a-h,o-z) 21 | parameter (NOption=18, Nrslt=8, iudt=47, imdn=48, iloc=49, igau=50, idt0=51, idt1=52, idt2=53, irep=54, ireo=55, & 22 | ibmt=56, isva=57, ixyz=58, imdf=59, imds=60, imdg=61 ) 23 | dimension :: IOP(NOption) 24 | character*5 :: ver 25 | character*12 :: dat 26 | character*200 :: ctmp, cname, tag 27 | logical :: Intact, ifopen, ifbdfchk 28 | allocatable :: AMass(:), ZA(:), XYZ(:), Grd(:), FFx(:), APT(:), DPol(:), AL(:), Rslt(:) 29 | allocatable :: Scr1(:), Scr2(:), Scr3(:), Scr4(:), Work(:) 30 | logical, allocatable :: LScr(:) 31 | integer, allocatable :: IScr(:) 32 | character*1, allocatable :: CScr(:) 33 | integer, allocatable :: subsystem_idx(:),flags(:) 34 | allocatable :: AMass_sub(:), XYZ_sub(:), ZA_sub(:) 35 | 36 | ver="1.5.2" 37 | dat="Aug 14, 2024" 38 | 39 | !----------------------------------------------------------------------- 40 | ! 1. Assign I/O 41 | !----------------------------------------------------------------------- 42 | call AsgnIO(Intact,ctmp,iinp,iout) 43 | 44 | !----------------------------------------------------------------------- 45 | ! 2. Read input file name, and define the file name of output 46 | !----------------------------------------------------------------------- 47 | if(Intact) then 48 | call head1(6,ver,dat) 49 | call OpInp(iinp,iout,Intact,ctmp,cname) 50 | else 51 | cname='job' 52 | end if 53 | open(irep,file='SYMFIL1.rep') 54 | 55 | call head2(iout,ver,dat) 56 | 57 | !----------------------------------------------------------------------- 58 | ! 3. Read $contrl 59 | ! IOP(1) name of quantum chemistry program: 1 (Gaussian), 60 | ! 2 (GAMESS), 3 (Firefly), ...; see RdContrl. 61 | ! IOP(2) 0 (IFConc=.True.) or 1 (IFConc=.False.) 62 | ! IOP(3) 0 (IFExp=.False.) or 1 (IFExp=.True.) 63 | ! IOP(4) 0, 1, or 2 (Isotop) 64 | ! IOP(5) 0~ (ISyTol) 65 | ! IOP(6) 0 (IFSAVE=.False.) or 1 (IFSAVE=.True.) 66 | ! IOP(7) 0 (IFMOLDEN=.False.), 1 (IFMOLDEN=.True.) 67 | ! IOP(8) 0 (IFLOCAL=.False.), 1 (IFLOCAL=.True.) 68 | ! IOP(9) 0 (IFRdNM=.False.), 1 (IFRdNM=.True.) 69 | ! IOP(10) 0 (IFApprx=.False.), NPar (IFApprx=.True.) 70 | ! IOP(11) 0 (IFGauTS=.False.), 1 (IFGauTS=.True.) 71 | ! IOP(12) 0 (IFSymtz=.False.), 1 (IFSymtz=.True.) 72 | ! IOP(15) 0 (IFGSVA=.False.), 1 (IFGSVA=.True.) 73 | ! IOP(16) 0 (IFPYVIBMS=.False.), 1 (IFPYVIBMS=.True.) 74 | !----------------------------------------------------------------------- 75 | call RdContrl(iinp,iout,iudt,imdn,imdg,iloc,igau,Intact,NOption,IOP,ctmp,cname) 76 | 77 | !----------------------------------------------------------------------- 78 | ! 4. Read $qcdata 79 | !----------------------------------------------------------------------- 80 | call RdQCDt(iinp,iout,idt0,idt1,idt2,ibmt,Intact,IOP) 81 | 82 | !----------------------------------------------------------------------- 83 | ! 5. Read NAtm 84 | !----------------------------------------------------------------------- 85 | call RdNAtm1(iinp,idt0,idt1,Intact,IOP,NAtm,tag,ctmp) 86 | 87 | !----------------------------------------------------------------------- 88 | ! 6. Read data: AMass, ZA, XYZ, FFx, APT, and DPol 89 | !----------------------------------------------------------------------- 90 | NAtm3=3*NAtm 91 | NSS=NAtm3*NAtm3 92 | NWK=2*NSS 93 | allocate(AMass(NAtm), ZA(NAtm), XYZ(NAtm3), Grd(NAtm3), FFx(NSS), APT(NAtm3*3), DPol(NAtm3*6), AL(NSS), stat=ierr) 94 | if(ierr /= 0) call XError(Intact,"Insufficient Memory (1)!") 95 | allocate(Rslt(NAtm3*Nrslt), Scr1(NSS), Scr2(NSS), LScr(NAtm3), IScr(9*NAtm), CScr(12*NAtm), stat=ierr) 96 | if(ierr /= 0) call XError(Intact,"Insufficient Memory (2)!") 97 | if(IOP(9) /= 1) allocate(Scr3(NSS), Scr4(NSS), Work(NWK), stat=ierr) 98 | if(ierr /= 0) call XError(Intact,"Insufficient Memory (3)!") 99 | 100 | APT=0.d0 101 | call RdData1(iinp,iout,idt0,idt1,idt2,ibmt,Intact,IOP,Infred,IRaman,IGrd,ifbdfchk,NAtm,tag,ctmp,AMass,ZA,XYZ,Grd,FFx, & 102 | APT,DPol,Scr1,Scr2,Scr3,Work) 103 | 104 | ! read atomic masses from input 105 | call RdIsot(iinp,iout,Intact,IOP(4),NAtm,ctmp,AMass) 106 | 107 | if(IOP(1) /= -1) then 108 | ! check data 109 | call ChkDat(iout,Intact,NAtm,AMass,ZA,XYZ) 110 | ! print geometry and probably atomic IR charges 111 | call PrtCoord(iout,Infred,NAtm,AMass,ZA,XYZ,APT,iop(16),ixyz) 112 | end if 113 | 114 | !----------------------------------------------------------------------- 115 | ! 7. Solve Secular equation in Cartesian coordinates 116 | ! Symmetry is also analyzed therein. 117 | !----------------------------------------------------------------------- 118 | call SolvSec(iinp,iout,idt0,irep,ireo,iudt,imdn,iloc,igau,imdf,Intact,IOP,Infred,IRaman,IGrd,ifbdfchk,NAtm,NVib,ctmp, & 119 | AMass,ZA,XYZ,Grd,FFx,APT,DPol,AL,Rslt,LScr,IScr,CScr,Scr1,Scr2,Scr3,Scr4,Work) 120 | 121 | !----------------------------------------------------------------------- 122 | ! 8. GSVA - Generalized Subsystem Vibrational Analysis 123 | ! J. Chem. Theory Comput. 2018, 14(5), 2558-2569 124 | !----------------------------------------------------------------------- 125 | if(IOP(15) == 1)then 126 | 127 | allocate(flags(NAtm)) 128 | call RdGSVA(iinp,iout,NAtm,flags,NAtm_sub) 129 | !GSVA: partition the data vectors for the subsystem 130 | 131 | allocate(subsystem_idx(NAtm_sub),AMass_sub(NAtm_sub),ZA_sub(NAtm_sub),XYZ_sub(3*NAtm_sub)) 132 | call obt_idx(iout,flags,subsystem_idx,NAtm) 133 | 134 | !PRINT '(5I5)',(subsystem_idx(i),i=1,3) 135 | call PartMX(NAtm,AMass,XYZ,ZA,subsystem_idx,NAtm_sub,AMass_sub,XYZ_sub,ZA_sub) 136 | 137 | call GSVA_engine(iout,isva,imds,imdg,IOP,NAtm,subsystem_idx,NAtm_sub,AMass_sub,XYZ_sub,ZA_sub,FFx) 138 | end if 139 | 140 | !----------------------------------------------------------------------- 141 | ! 9. print gradient information 142 | !----------------------------------------------------------------------- 143 | if(IGrd /= 0) call GradInfo(iout,ifbdfchk,NAtm,NAtm3,NVib,ZA,Grd,FFx,AL,Rslt,Scr1,Scr2,ctmp) 144 | 145 | !----------------------------------------------------------------------- 146 | ! 99. the last step 147 | !----------------------------------------------------------------------- 148 | deallocate(AMass, ZA, XYZ, Grd, FFx, APT, DPol, AL, Rslt, Scr1, Scr2, LScr, IScr, CScr) 149 | if(IOP(9) /= 1) deallocate(Scr3, Scr4, Work) 150 | 151 | call fdate(ctmp) 152 | write(*,"(//,' UniMoVib job terminated correctly! ',a)")trim(ctmp) 153 | write(*,"(//)") 154 | if(Intact)write(iout,"(//,' UniMoVib job terminated correctly, ',a)") trim(ctmp) 155 | 156 | close(iinp) 157 | close(iout) 158 | if(IOP(6) == 1) close(iudt) 159 | if(IOP(7) == 1) close(imdn) 160 | if(IOP(8) == 1) close(iloc) 161 | if(IOP(11)== 1) close(igau) 162 | if(IOP(15)== 1) close(isva) 163 | if(IOP(16)== 1) close(ixyz) 164 | if(IOP(16)== 1) close(imdf) 165 | if(IOP(7)== 1 .and. IOP(15)== 1) close(imdg) 166 | if(IOP(15)== 1 .and. IOP(16)== 1) close(imds) 167 | inquire(unit=idt0,opened=ifopen) 168 | if(ifopen) close(idt0) 169 | inquire(unit=idt1,opened=ifopen) 170 | if(ifopen) close(idt1) 171 | inquire(unit=idt2,opened=ifopen) 172 | if(ifopen) close(idt2) 173 | close(irep,status='delete') 174 | inquire(unit=ireo,opened=ifopen) 175 | if(ifopen) close(ireo,status='delete') 176 | 177 | call estop(Intact) 178 | 179 | end program UniMoVib 180 | 181 | !--- END 182 | 183 | -------------------------------------------------------------------------------- /src/thermo.f90: -------------------------------------------------------------------------------- 1 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2 | ! 3 | ! Thermochemistry calculation. Input: 4 | ! ifbdfchk: print check data for bdf 5 | ! NAtom : #atoms 6 | ! NAtm3 : NAtom*3 7 | ! NVib : #vib. modes 8 | ! PGNAME : point group symmetry symbol (without and with masses) 9 | ! AMass : (array) atomic masses (a.m.u) 10 | ! XYZ : (array) Cartesian coordinates (a.u.) 11 | ! Freq : (array) vib. frequencies (a.u.) in Freq(1:NVib,IFrq), where IFrq =3 (IExpt /= 1) or 5 (IExpt == 1) 12 | ! Sc1,Sc2 : scratch. Size = NAtm3*NAtm3 13 | ! ctmp : scratch for characters. 14 | ! 15 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 16 | subroutine Thermochem(iinp,iout,Intact,ifbdfchk,NAtom,NAtm3,NVib,IFAtom,IExpt,PGNAME,AMass,XYZ,Freq,Sc1,Sc2,ctmp) 17 | implicit real(kind=8) (a-h,o-z) 18 | parameter(tolr=0.01d0) 19 | parameter( pi = acos(-1.0d0), & 20 | ! the parameters are taken from Gaussian09 manual 21 | au2ang = 0.52917720859d0, & ! a.u. (length) to Angstrom 22 | clight = 2.99792458d+08, & ! m/s 23 | planck = 6.62606896d-34, & ! Js 24 | avogadro = 6.02214179d+23, & ! particle/mol 25 | boltzman = 1.38065040d-23, & ! J/K 26 | amu2kg = 1.660538782d-27, & ! amu to kilogram 27 | Atm2Pa = 1.01325d+05, & ! pressure unit: 1 atm = 101325 pa 28 | Cal2Jou = 4.184d0, & ! Cal to Joule 29 | H2Jou = 0.435974394d-17, & ! Hartree to Joule 30 | ! derived factors 31 | b2met = au2ang*1.0d-10, & ! Bohr to metre 32 | H2kJ = H2Jou*avogadro*1.0d-03, & ! Hartree to kJ/mol 33 | H2kcal = H2kJ/Cal2Jou, & ! Hartree to kcal/mol 34 | Rval = avogadro*boltzman/(1.0d3*H2kJ), & ! R =8.31447247 J/(K*Mol) = 3.16681476d-6 au/K 35 | au2wn = sqrt(avogadro*H2Jou/1.0d1)/(2*pi*clight*b2met) ) ! au (freq) to wavenumber (=5140.4871) 36 | 37 | real(kind=8) :: AMass(NAtom),XYZ(3,NAtom),Freq(NAtm3,*),Sc1(3,*),Sc2(*) 38 | character*200 :: ctmp 39 | character*4 :: PGNAME(2),PG 40 | character*1 :: L2U 41 | real(kind=8) :: energy(3),entropy(4) 42 | logical :: Intact,ifbdfchk,IFAtom,IFLin,IFRdT,IfRdP 43 | 44 | ! Eel : Total electronic energy from Q.C. calculation (a.u.) 45 | ! temp : temperature (K) 46 | ! press : pressure (atm) 47 | ! scale : frequency scale factor 48 | ! PG =1 : use the point group without mass 49 | ! 2 : use the point group with mass (default) 50 | ! xxxx: specify the name of point group, for example, D10h 51 | namelist/Thermo/Eel,NDeg,temp,press,scale,sctol,PG 52 | allocatable :: freqtmp(:) 53 | 54 | write(iout,"(//,1x,45('*'),/, ' *** Thermal Contributions to Energies ***',/, 1x,45('*'))") 55 | 56 | Eel=0.d0 57 | NDeg=1 58 | temp=298.15d0 59 | press=1.d0 60 | scale=1.d0 61 | sctol=0.d0 62 | IFRdT=.false. 63 | IfRdP=.false. 64 | PG="2 " 65 | 66 | ! to rot temperatures 67 | cf1 = planck * planck / (boltzman*8.d0*Pi*Pi*b2met*b2met*amu2kg) 68 | ! rot temperatures to rot constants (GHZ) 69 | cf2 = 1.0d-9 * boltzman / planck 70 | ! rot temperatures to rot constants (CM^-1) 71 | cf3 = boltzman / (planck * 1.0d2 * clight) 72 | ! temperature to Hartree 73 | cf4 = cf3/au2wn 74 | 75 | rewind(iinp) 76 | read(iinp,Thermo,err=2000,end=100) 77 | 78 | 100 continue 79 | if(temp < 0.d0)then 80 | IFRdT=.true. 81 | temp = 298.15d0 82 | end if 83 | if(press < 0.d0)then 84 | IfRdP=.true. 85 | press=1.d0 86 | end if 87 | ! mass of molecule 88 | VMas = ASum(AMass,NAtom) 89 | 90 | if(IFAtom) then 91 | 92 | write(iout,"(/, & 93 | ' Atomic mass :',4x,f13.6,4x,'AMU',/, & 94 | ' Electronic total energy :',4x,f13.6,4x,'Hartree' )")VMas,Eel 95 | 96 | else 97 | scale=abs(scale) 98 | 99 | allocate(freqtmp(NVib)) ! scaled frequencies 100 | call ScaleF(NVib,NAtm3,IExpt,scale,sctol,Freq,freqtmp) 101 | 102 | ! PG = 1 or 2 (default)? 103 | IPG = 0 104 | read(PG,*,Err=300)IPG 105 | if(IPG < 1 .or. IPG > 2) IPG = 2 106 | PG = PGNAME(IPG) 107 | goto 310 108 | 300 IPG = 0 ! PG is symmetry symbol 109 | 310 continue 110 | 111 | if(PG == "****")PG = "C1 " 112 | PG(1:1)=L2U(PG(1:1)) 113 | call charu2l(PG(2:)) 114 | ! delete initial spaces 115 | PG = adjustl(PG) 116 | 117 | ! Rot. symmetry number 118 | call NRotSym(iout,PG,NSigma,IFLin) 119 | 120 | write(iout,"(/, & 121 | ' Molecular mass :',4x,f13.6,4x,'AMU',/, & 122 | ' Electronic total energy :',4x,f13.6,4x,'Hartree',/,& 123 | ' Scaling factor of Freq. :',4x,f13.6,/, & 124 | ' Tolerance of scaling :',4x,f13.6,4x,'cm^-1',/, & 125 | ' Rotational symmetry number:',4x,i6,/, & 126 | ' The ',a4,' point group is used to calculate rotational entropy.' )") VMas,Eel,scale,sctol,NSigma,PG 127 | 128 | ! calculate principal axes and moments of inertia --> Sc1(:,1:4) 129 | call RotCons(Intact,NAtom,AMass,XYZ,Sc1,Sc2) 130 | call RmNoise(12,1.0d-8,Sc1) 131 | write(iout,"(/, ' Principal axes and moments of inertia in atomic units:',/,37x,'1',19x,'2',19x,'3',/, & 132 | 5x,'Eigenvalues -- ',4x,3f20.6)")Sc1(1:3,1) 133 | write(iout,"(11x,'X',13x,3f20.6)")(Sc1(1,i),i=2,4) 134 | write(iout,"(11x,'Y',13x,3f20.6)")(Sc1(2,i),i=2,4) 135 | write(iout,"(11x,'Z',13x,3f20.6)")(Sc1(3,i),i=2,4) 136 | 137 | ! calculate rot constants 138 | do i=1,3 139 | if(Sc1(i,1) > tolr) then 140 | Sc1(i,1) = cf1/Sc1(i,1) 141 | else 142 | Sc1(i,1) = 0.d0 143 | end if 144 | end do 145 | if(IFLin)then 146 | write(iout,"(/,' Rotational temperature',2x,f20.6,' Kelvin')") Sc1(3,1) 147 | write(iout,"(' Rotational constant',5x,f20.6,' cm^-1')") Sc1(3,1)*cf3 148 | write(iout,"(25x,f20.6,' GHz')")Sc1(3,1)*cf2 149 | else 150 | write(iout,"(/,' Rotational temperatures',1x,3f20.6,' Kelvin')") Sc1(1:3,1) 151 | write(iout,"(' Rot. constants A, B, C',2x,3f20.6,' cm^-1')")Sc1(1:3,1)*cf3 152 | write(iout,"(25x,3f20.6,' GHz')")Sc1(1:3,1)*cf2 153 | end if 154 | 155 | end if 156 | 157 | ! loop of Temperature & Pressure 158 | IRd = 0 159 | do while(.true.) 160 | 161 | if(IRd > 0) then 162 | if(.NOT. IFRdT .and. .NOT. IFRdP)then 163 | exit 164 | else 165 | read(iinp,"(a200)",end=1000,err=1000)ctmp 166 | if(len_trim(ctmp) == 0) goto 1000 167 | if(IFRdT .and. IFRdP)then 168 | read(ctmp,*,end=1000,err=1000) temp,press 169 | else if(IFRdT)then 170 | read(ctmp,*,end=1000,err=1000) temp 171 | else if(IFRdP)then 172 | read(ctmp,*,end=1000,err=1000) press 173 | end if 174 | end if 175 | if(temp < 0.d0) temp = 298.15d0 176 | if(press < 0.d0) press=1.d0 177 | end if 178 | IRd = IRd + 1 179 | 180 | write(iout,"(//,' #',i4,4x,'Temperature = ',f15.5,' Kelvin',9x,'Pressure = ',f15.5,' Atm',/, & 181 | 1x,84('=') )") IRd,temp,press 182 | 183 | ! translation 184 | energy(1)=1.5d0*Rval*temp 185 | entropy(1)=boltzman*temp 186 | entropy(1)=(entropy(1)/(Atm2Pa*max(press,1.d-5))) * (2.d0*Pi*1.0d-3*VMas*entropy(1)/(avogadro*planck*planck))**1.5d0 187 | entropy(1)=Rval*(log(entropy(1))+5.d0/2.d0) 188 | 189 | ! rotation 190 | if(IFAtom)then 191 | energy(2)=0.d0 192 | entropy(2)=0.d0 193 | else if(IFLin)then 194 | energy(2)=Rval*temp 195 | entropy(2)=( temp/max(Sc1(3,1),1.0d-6) )/dble(NSigma) 196 | entropy(2)=Rval*(1.0d0 + log(entropy(2)) ) 197 | else 198 | energy(2)=Rval*temp*1.5d0 199 | entropy(2)=Pi*temp*temp*temp/AMultip(Sc1,3,.True.,tolr/cf1) 200 | entropy(2)=Rval*(1.5d0 + log(sqrt(entropy(2))/dble(NSigma)) ) 201 | end if 202 | 203 | ! vibration 204 | energy(3)=0.d0 205 | entropy(3)=0.d0 206 | do i=1,NVib 207 | ! at low temperature, no contributions from vibration 208 | if(Temp <= 10.d0) exit 209 | 210 | VT = freqtmp(i)/cf4 211 | VTT= VT/temp 212 | ! neglect small freq. because it leads to big errors 213 | if(VT <= 1.d0) cycle 214 | 215 | energy(3)=energy(3) + Rval * VT / (exp(VTT) - 1.d0) 216 | entropy(3)=entropy(3) + Rval * ( VTT/(exp(VTT) - 1.d0) - log(1.d0 - exp(-VTT)) ) 217 | end do 218 | 219 | ! electronic contribution 220 | !energy(4) = Eel 221 | entropy(4)=Rval*log(dble(NDeg)) 222 | !write(iout,"(4f22.6)")entropy*temp*H2kcal 223 | 224 | ! ZPE 225 | zpe=0.d0 226 | do i=1,NVib 227 | ! neglect imag. freq. 228 | if(freqtmp(i) <= 0.d0) cycle 229 | 230 | zpe = zpe + freqtmp(i) 231 | end do 232 | zpe=zpe*0.5d0*Rval/cf4 233 | 234 | ! print results 235 | eu=zpe+ASum(energy,3) 236 | 237 | eh=eu+Rval*temp 238 | eg=eh-temp*ASum(entropy,4) 239 | write(iout,"(/, & 240 | ' Thermal correction energies',30x,'Hartree',12x,'kcal/mol',/, & 241 | ' Zero-point Energy :',2f20.6,/, & 242 | ' Thermal correction to Energy :',2f20.6,/, & 243 | ' Thermal correction to Enthalpy :',2f20.6,/, & 244 | ' Thermal correction to Gibbs Free Energy :',2f20.6)") zpe,zpe*H2kcal,eu,eu*H2kcal,eh,eh*H2kcal,eg,eg*H2kcal 245 | if(abs(Eel) > tolr)write(iout,"(/, & 246 | ' Sum of electronic and zero-point Energies :',f20.6,/, & 247 | ' Sum of electronic and thermal Energies :',f20.6,/, & 248 | ' Sum of electronic and thermal Enthalpies :',f20.6,/, & 249 | ' Sum of electronic and thermal Free Energies:',f20.6)")zpe+Eel,eu+Eel,eh+Eel,eg+Eel 250 | write(iout,"(1x,84('=') )") 251 | 252 | ! print check data for bdf 253 | if(ifbdfchk) then 254 | call bdfchk(iout,.false.) 255 | write(iout,"(' CHECKDATA:BDFOPT:THERMO: ',4f16.2)") zpe*H2kcal,eu*H2kcal,eh*H2kcal,eg*H2kcal 256 | call bdfchk(iout,.true.) 257 | end if 258 | 259 | end do 260 | 261 | 1000 continue 262 | if(.not. IFAtom) deallocate(freqtmp) 263 | 264 | return 265 | 2000 call XError(Intact,"Please check your input of $Thermo!") 266 | end subroutine Thermochem 267 | 268 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 269 | ! 270 | ! calculate rot constants in cm-1 271 | ! 272 | ! Eigenvalues and Eigenvectors are saved in Sc1. 273 | ! 274 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 275 | subroutine RotCons(Intact,NAtom,AMass,XYZ,Sc1,Sc2) 276 | implicit real(kind=8) (a-h,o-z) 277 | real(kind=8) :: AMass(NAtom),XYZ(3,NAtom),Sc1(*),Sc2(*) 278 | logical :: Intact 279 | 280 | ! center of mass ---> Sc2(1:3); XYZ in CMCS --> Sc2 281 | call MassCent(NAtom,AMass,XYZ,Sc2,Sc1) 282 | 283 | ! principal moment of inertia; 284 | ! Only 3+9+9 elements in of Sc1 will be used. 285 | ! If NAtom > 1, the size of Sc1 is large enough 286 | IE = 1 ! Eigenvalues 287 | IR = IE + 3 ! Eigenvectors 288 | IW = IR + 9 289 | call MIner(Intact,NAtom,AMass,Sc2,Sc1(IR),Sc1(IE),Sc1(IW)) 290 | 291 | return 292 | end 293 | 294 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 295 | ! 296 | ! calculate rot. symmetry number 297 | ! 298 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 299 | subroutine NRotSym(iout,PG,NSigma,IFLin) 300 | implicit real(kind=8) (a-h,o-z) 301 | character*4 :: PG,LinLib(6) 302 | logical :: IFLin 303 | save LinLib 304 | data LinLib/'Dooh','D*h','Dxh','Coov','C*v','Cxv'/ 305 | 306 | IFLin = .false. 307 | Do i=1,6 308 | if(index(PG,LinLib(i)) > 0) then 309 | IFLin = .True. 310 | exit 311 | end if 312 | end do 313 | 314 | ! Ci, Cs 315 | if(PG(1:2) == "Ci" .or. PG(1:2) == "Cs")then 316 | NSigma = 1 317 | ! Dooh 318 | else if(IFLin .and. PG(1:1) == "D")then 319 | NSigma = 2 320 | ! Coov 321 | else if(IFLin .and. PG(1:1) == "C")then 322 | NSigma = 1 323 | ! T, Td, Th 324 | else if(PG(1:1) == "T")then 325 | NSigma = 12 326 | ! O, Oh 327 | else if(PG(1:1) == "O")then 328 | NSigma = 24 329 | ! I, Ih 330 | else if(PG(1:1) == "I")then 331 | NSigma = 60 332 | ! Sn (n=2m) 333 | else if(PG(1:1) == "S")then 334 | NSigma = IfrmCha(4,PG)/2 335 | ! Cn, Cnv, Cnh 336 | else if(PG(1:1) == "C")then 337 | NSigma = IfrmCha(4,PG) 338 | ! Dn, Dnv, Dnh 339 | else if(PG(1:1) == "D")then 340 | NSigma = IfrmCha(4,PG)*2 341 | ! Unknown 342 | else 343 | write(iout,"(/, ' Unknown point group ',a4,'!',/, & 344 | ' SIGMA = 1 will be assumed, but it may lead to significant errors in entropy',/, ' and free energy.')")PG 345 | NSigma = 1 346 | end if 347 | 348 | if(NSigma < 1)then 349 | write(iout,"(/, ' Unreasonable NSigma is detected: ',i5,/, & 350 | ' SIGMA = 1 will be used instead, but it may lead to significant errors in',/, & 351 | ' entropy and free energy.')")NSigma 352 | NSigma = 1 353 | end if 354 | 355 | return 356 | end 357 | 358 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 359 | ! 360 | ! Put vibrational theoretical/experimental frequencies into freqtmp. The real theoretical ones may be scaled. 361 | ! 362 | ! Freq(:,3) : theoretical frequencies 363 | ! Freq(:,5) : theoretical (and experimentally corrected if Freq(:,6) = 1.0) frequencies if IExpt = 1 364 | ! 365 | !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 366 | subroutine ScaleF(NVib,NAtm3,IExpt,fscale,sctol,Freq,freqtmp) 367 | Implicit Real*8(A-H,O-Z) 368 | dimension Freq(NAtm3,*),freqtmp(*) 369 | 370 | if(IExpt == 1) then 371 | do ivib=1,NVib 372 | freqtmp(ivib) = Freq(ivib,5) 373 | if(Freq(ivib,6) < 0.0d0 .and. freqtmp(ivib) > max(sctol,0.0d0)) freqtmp(ivib) = freqtmp(ivib) * fscale 374 | end do 375 | else 376 | do ivib=1,NVib 377 | freqtmp(ivib) = Freq(ivib,3) 378 | if(freqtmp(ivib) > max(sctol,0.0d0)) freqtmp(ivib) = freqtmp(ivib) * fscale 379 | end do 380 | end if 381 | 382 | return 383 | end 384 | 385 | !--- END 386 | 387 | -------------------------------------------------------------------------------- /src/util.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zorkzou/UniMoVib/6e652889f104abd3313e5d3b54b000b9008c111a/src/util.f90 -------------------------------------------------------------------------------- /test/ACES/ACES2/job.inp: -------------------------------------------------------------------------------- 1 | a test job of ACES 2. 2 | Note: The atoms have been reordered in the output file. 3 | 4 | $contrl 5 | qcprog="aces" 6 | $end 7 | 8 | $qcdata 9 | fchk="ch4-a2.out" 10 | $end 11 | -------------------------------------------------------------------------------- /test/ACES/ACES2/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: ACES 13 | FCHK file: ch4-a2.out 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass 19 | ------------------------------------------------------------------------------------------ 20 | 1 H 1 0.00000000 -0.88418541 0.62521350 1.00782504 21 | 2 C 6 0.00000000 0.00000000 0.00000000 12.00000000 22 | 3 H 1 0.00000000 0.88418541 0.62521350 1.00782504 23 | 4 H 1 0.88418541 0.00000000 -0.62521350 1.00782504 24 | 5 H 1 -0.88418541 0.00000000 -0.62521350 1.00782504 25 | ------------------------------------------------------------------------------------------ 26 | 27 | 28 | <<< SYMMETRY >>> 29 | Molecular Point Group (Z) : Td 30 | Molecular Point Group (Z+M) : Td 31 | 32 | 33 | ************************************ 34 | *** Properties of Normal Modes *** 35 | ************************************ 36 | 37 | Results of vibrations: 38 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A) 39 | 40 | 1 2 3 41 | Irreps T2 T2 T2 42 | Frequencies 1520.3234 1520.3234 1520.3234 43 | Reduced masses 1.1821 1.1821 1.1822 44 | Force constants 1.6099 1.6099 1.6099 45 | Atom ZA X Y Z X Y Z X Y Z 46 | 1 1 -0.18321 -0.13834 -0.30956 -0.57612 0.04399 0.09844 0.00000 -0.32482 -0.37487 47 | 2 6 0.03816 0.12001 -0.00000 0.12001 -0.03816 0.00000 -0.00000 0.00000 0.12593 48 | 3 1 -0.18321 -0.13834 0.30956 -0.57612 0.04399 -0.09844 0.00000 0.32482 -0.37487 49 | 4 1 -0.04399 -0.57612 -0.09844 -0.13834 0.18321 -0.30956 -0.32482 -0.00000 -0.37487 50 | 5 1 -0.04399 -0.57612 0.09844 -0.13834 0.18321 0.30956 0.32482 -0.00000 -0.37487 51 | 52 | 4 5 6 53 | Irreps E E A1 54 | Frequencies 1739.7776 1739.7776 3186.7592 55 | Reduced masses 1.0078 1.0078 1.0078 56 | Force constants 1.7973 1.7973 6.0302 57 | Atom ZA X Y Z X Y Z X Y Z 58 | 1 1 0.42436 -0.15268 -0.21588 -0.26441 -0.24504 -0.34647 0.00000 -0.40822 0.28871 59 | 2 6 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 60 | 3 1 -0.42436 0.15268 -0.21588 0.26441 0.24504 -0.34647 0.00000 0.40822 0.28871 61 | 4 1 0.15268 -0.42436 0.21588 0.24504 0.26441 0.34647 0.40822 0.00000 -0.28871 62 | 5 1 -0.15268 0.42436 0.21588 -0.24504 -0.26441 0.34647 -0.40822 -0.00000 -0.28871 63 | 64 | 7 8 9 65 | Irreps T2 T2 T2 66 | Frequencies 3280.1135 3280.1135 3280.1135 67 | Reduced masses 1.0989 1.0989 1.0989 68 | Force constants 6.9661 6.9661 6.9660 69 | Atom ZA X Y Z X Y Z X Y Z 70 | 1 1 -0.01752 0.39461 -0.29107 -0.01702 -0.40624 0.29965 -0.00000 -0.41775 0.27095 71 | 2 6 -0.06529 -0.06342 0.00000 -0.06342 0.06529 0.00000 -0.00000 0.00000 -0.09102 72 | 3 1 -0.01752 0.39461 0.29107 -0.01702 -0.40624 -0.29965 -0.00000 0.41775 0.27095 73 | 4 1 0.40624 -0.01702 -0.29965 0.39461 0.01752 -0.29107 -0.41775 0.00000 0.27095 74 | 5 1 0.40624 -0.01702 0.29965 0.39461 0.01752 0.29107 0.41775 0.00000 0.27095 75 | 76 | Results of translations and rotations: 77 | 78 | 1 2 3 79 | Irreps T2 T2 T2 80 | Frequencies 6.6986 6.6986 6.6984 81 | Reduced masses 3.2063 3.2063 3.2063 82 | Force constants 0.0001 0.0001 0.0001 83 | Atom ZA X Y Z X Y Z X Y Z 84 | 1 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 85 | 2 6 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 86 | 3 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 87 | 4 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 88 | 5 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 89 | 90 | 4 5 6 91 | Irreps T1 T1 T1 92 | Frequencies 0.0000 0.1204 0.1204 93 | Reduced masses 1.0078 1.0078 1.0078 94 | Force constants 0.0000 0.0000 0.0000 95 | Atom ZA X Y Z X Y Z X Y Z 96 | 1 1 0.50000 0.00000 0.00000 -0.00000 0.35355 0.50000 -0.35355 -0.00000 -0.00000 97 | 2 6 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 98 | 3 1 -0.50000 0.00000 -0.00000 0.00000 0.35355 -0.50000 -0.35355 -0.00000 0.00000 99 | 4 1 -0.00000 0.50000 -0.00000 0.00000 -0.35355 0.00000 0.35355 0.00000 0.50000 100 | 5 1 -0.00000 -0.50000 0.00000 0.00000 -0.35355 0.00000 0.35355 -0.00000 -0.50000 101 | 102 | 103 | ********************************************* 104 | *** Thermal Contributions to Energies *** 105 | ********************************************* 106 | 107 | Molecular mass : 16.031300 AMU 108 | Elec. total energy : 0.000000 Hartree 109 | Scale factor of Frequency : 1.000000 110 | Rot. symmetry number : 12 111 | The Td point group is used to calculate rotational entropy. 112 | 113 | Principal axes and moments of inertia in atomic units: 114 | 1 2 3 115 | Eigenvalues -- 11.254587 11.254587 11.254587 116 | X 0.000000 1.000000 0.000000 117 | Y -0.000000 0.000000 1.000000 118 | Z -1.000000 0.000000 -0.000000 119 | 120 | Rotational temperatures 7.695868 7.695868 7.695868 Kelvin 121 | Rot. constants A, B, C 5.348902 5.348902 5.348902 cm**-1 122 | 160.356059 160.356058 160.356058 GHz 123 | 124 | 125 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 126 | ==================================================================================== 127 | 128 | Thermal correction energies Hartree kcal/mol 129 | Zero-point Energy : 0.047996 30.117682 130 | Thermal correction to Energy : 0.050845 31.905890 131 | Thermal correction to Enthalpy : 0.051789 32.498376 132 | Thermal correction to Gibbs Free Energy : 0.030702 19.265612 133 | ==================================================================================== 134 | 135 | 136 | UniMoVib job terminated correctly! Sun Jan 14 13:17:13 2018 137 | -------------------------------------------------------------------------------- /test/ACES/ACES3/job.inp: -------------------------------------------------------------------------------- 1 | a test job of ACES 3. 2 | 3 | $contrl 4 | qcprog="aces" 5 | $end 6 | 7 | $qcdata 8 | fchk="ch4-a3.out" 9 | $end 10 | -------------------------------------------------------------------------------- /test/ACES/ACES3/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: ACES 13 | FCHK file: ch4-a3.out 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass 19 | ------------------------------------------------------------------------------------------ 20 | 1 H 1 0.00000000 0.88418541 -0.62521350 1.00782504 21 | 2 C 6 0.00000000 0.00000000 0.00000000 12.00000000 22 | 3 H 1 0.00000000 -0.88418541 -0.62521350 1.00782504 23 | 4 H 1 0.88418541 0.00000000 0.62521350 1.00782504 24 | 5 H 1 -0.88418541 0.00000000 0.62521350 1.00782504 25 | ------------------------------------------------------------------------------------------ 26 | 27 | 28 | <<< SYMMETRY >>> 29 | Molecular Point Group (Z) : Td 30 | Molecular Point Group (Z+M) : Td 31 | 32 | 33 | ************************************ 34 | *** Properties of Normal Modes *** 35 | ************************************ 36 | 37 | Results of vibrations: 38 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A) 39 | 40 | 1 2 3 41 | Irreps T2 T2 T2 42 | Frequencies 1520.3098 1520.3298 1520.3483 43 | Reduced masses 1.1821 1.1821 1.1821 44 | Force constants 1.6099 1.6099 1.6099 45 | Atom ZA X Y Z X Y Z X Y Z 46 | 1 1 -0.57063 0.10239 0.11338 0.19131 0.23052 0.20803 0.05713 0.25096 0.43578 47 | 2 6 0.11886 0.00384 -0.04142 -0.03985 0.04638 -0.11009 -0.01190 -0.11701 -0.04499 48 | 3 1 -0.57063 -0.11124 0.13316 0.19131 -0.33742 0.44736 0.05713 0.01878 -0.16790 49 | 4 1 -0.24383 -0.01841 0.42990 -0.23800 -0.22268 0.22490 -0.10235 0.56174 0.10323 50 | 5 1 -0.03021 -0.01841 -0.18331 0.32990 -0.22268 0.43048 0.12979 0.56174 0.16462 51 | 52 | 4 5 6 53 | Irreps E E A1 54 | Frequencies 1739.7779 1739.7801 3186.7586 55 | Reduced masses 1.0078 1.0078 1.0078 56 | Force constants 1.7973 1.7973 6.0302 57 | Atom ZA X Y Z X Y Z X Y Z 58 | 1 1 -0.50000 0.00000 0.00000 -0.00001 0.28871 0.40821 -0.00001 -0.40822 0.28872 59 | 2 6 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 60 | 3 1 0.50000 -0.00000 0.00000 -0.00001 -0.28869 0.40824 -0.00001 0.40822 0.28871 61 | 4 1 0.00000 -0.50000 -0.00000 0.28871 -0.00001 -0.40823 -0.40824 0.00000 -0.28870 62 | 5 1 -0.00000 0.50000 -0.00000 -0.28873 -0.00001 -0.40822 0.40822 0.00000 -0.28870 63 | 64 | 7 8 9 65 | Irreps T2 T2 T2 66 | Frequencies 3280.1027 3280.1134 3280.1321 67 | Reduced masses 1.0989 1.0989 1.0989 68 | Force constants 6.9661 6.9661 6.9661 69 | Atom ZA X Y Z X Y Z X Y Z 70 | 1 1 0.01880 0.44893 -0.31694 -0.00749 0.26451 -0.21297 0.01368 -0.47303 0.31957 71 | 2 6 0.07010 -0.04651 0.03477 -0.02791 -0.07479 -0.04375 0.05092 0.02303 -0.07185 72 | 3 1 0.01880 0.12977 0.10990 -0.00749 0.66610 0.47341 0.01368 0.18645 0.10818 73 | 4 1 -0.59573 -0.01248 -0.42520 0.37443 -0.02004 0.25832 0.01292 0.00619 -0.01980 74 | 5 1 -0.27656 -0.01248 0.21820 -0.02713 -0.02004 0.00215 -0.64655 0.00619 0.44759 75 | 76 | Results of translations and rotations: 77 | 78 | 1 2 3 79 | Irreps T2 T2 T2 80 | Frequencies 8.7627 -3.4147 -6.7234 81 | Reduced masses 3.2063 3.2063 3.2063 82 | Force constants 0.0001 -0.0000 -0.0001 83 | Atom ZA X Y Z X Y Z X Y Z 84 | 1 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 85 | 2 6 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 86 | 3 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 87 | 4 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 88 | 5 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 89 | 90 | 4 5 6 91 | Irreps T1 T1 T1 92 | Frequencies 0.0000 0.2278 0.2237 93 | Reduced masses 1.0078 1.0078 1.0078 94 | Force constants 0.0000 0.0000 0.0000 95 | Atom ZA X Y Z X Y Z X Y Z 96 | 1 1 0.50000 0.00000 0.00000 -0.00000 -0.35355 -0.50000 -0.35355 -0.00000 -0.00000 97 | 2 6 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 98 | 3 1 -0.50000 0.00000 0.00000 0.00000 -0.35355 0.50000 -0.35355 -0.00000 0.00000 99 | 4 1 0.00000 -0.50000 -0.00000 -0.00000 0.35355 0.00000 0.35355 0.00000 -0.50000 100 | 5 1 0.00000 0.50000 0.00000 -0.00000 0.35355 0.00000 0.35355 -0.00000 0.50000 101 | 102 | 103 | ********************************************* 104 | *** Thermal Contributions to Energies *** 105 | ********************************************* 106 | 107 | Molecular mass : 16.031300 AMU 108 | Elec. total energy : 0.000000 Hartree 109 | Scale factor of Frequency : 1.000000 110 | Rot. symmetry number : 12 111 | The Td point group is used to calculate rotational entropy. 112 | 113 | Principal axes and moments of inertia in atomic units: 114 | 1 2 3 115 | Eigenvalues -- 11.254587 11.254587 11.254587 116 | X 0.000000 1.000000 0.000000 117 | Y -0.000000 0.000000 -1.000000 118 | Z 1.000000 0.000000 -0.000000 119 | 120 | Rotational temperatures 7.695868 7.695868 7.695868 Kelvin 121 | Rot. constants A, B, C 5.348902 5.348902 5.348902 cm**-1 122 | 160.356059 160.356058 160.356058 GHz 123 | 124 | 125 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 126 | ==================================================================================== 127 | 128 | Thermal correction energies Hartree kcal/mol 129 | Zero-point Energy : 0.047996 30.117721 130 | Thermal correction to Energy : 0.050845 31.905929 131 | Thermal correction to Enthalpy : 0.051790 32.498415 132 | Thermal correction to Gibbs Free Energy : 0.030702 19.265651 133 | ==================================================================================== 134 | 135 | 136 | UniMoVib job terminated correctly! Sun Jan 14 13:17:49 2018 137 | -------------------------------------------------------------------------------- /test/ATOM/job.inp: -------------------------------------------------------------------------------- 1 | Atomic thermochemistry calculation (Ne atom) 2 | The total energy was calculated at the HF/STO-3G level 3 | 4 | $contrl 5 | qcprog="atomcalc" 6 | $end 7 | 8 | $IsoMas $End 9 | 19.99244 10 | 11 | $Thermo 12 | Eel=-126.604525089 temp=-1 press=-1 13 | $end 14 | 10.0 0.0 15 | 100.0 0.5 16 | 200.0 1.0 17 | 300.0 2.0 18 | 19 | -------------------------------------------------------------------------------- /test/ATOM/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | Atomic thermochemistry calculation 13 | 14 | 15 | ********************************************* 16 | *** Thermal Contributions to Energies *** 17 | ********************************************* 18 | 19 | Atomic mass : 19.992440 AMU 20 | Elec. total energy : -126.604525 Hartree 21 | 22 | 23 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 24 | ==================================================================================== 25 | 26 | Thermal correction energies Hartree kcal/mol 27 | Zero-point Energy : 0.000000 0.000000 28 | Thermal correction to Energy : 0.001416 0.888728 29 | Thermal correction to Enthalpy : 0.002360 1.481214 30 | Thermal correction to Gibbs Free Energy : -0.014231 -8.930036 31 | 32 | Sum of electronic and zero-point Energies : -126.604525 33 | Sum of electronic and thermal Energies : -126.603109 34 | Sum of electronic and thermal Enthalpies : -126.602165 35 | Sum of electronic and thermal Free Energies: -126.618756 36 | ==================================================================================== 37 | 38 | 39 | # 2 Temperature = 10.00000 Kelvin Pressure = 0.00000 Atm 40 | ==================================================================================== 41 | 42 | Thermal correction energies Hartree kcal/mol 43 | Zero-point Energy : 0.000000 0.000000 44 | Thermal correction to Energy : 0.000048 0.029808 45 | Thermal correction to Enthalpy : 0.000079 0.049680 46 | Thermal correction to Gibbs Free Energy : -0.000573 -0.359636 47 | 48 | Sum of electronic and zero-point Energies : -126.604525 49 | Sum of electronic and thermal Energies : -126.604478 50 | Sum of electronic and thermal Enthalpies : -126.604446 51 | Sum of electronic and thermal Free Energies: -126.605098 52 | ==================================================================================== 53 | 54 | 55 | # 3 Temperature = 100.00000 Kelvin Pressure = 0.50000 Atm 56 | ==================================================================================== 57 | 58 | Thermal correction energies Hartree kcal/mol 59 | Zero-point Energy : 0.000000 0.000000 60 | Thermal correction to Energy : 0.000475 0.298081 61 | Thermal correction to Enthalpy : 0.000792 0.496802 62 | Thermal correction to Gibbs Free Energy : -0.004128 -2.590172 63 | 64 | Sum of electronic and zero-point Energies : -126.604525 65 | Sum of electronic and thermal Energies : -126.604050 66 | Sum of electronic and thermal Enthalpies : -126.603733 67 | Sum of electronic and thermal Free Energies: -126.608653 68 | ==================================================================================== 69 | 70 | 71 | # 4 Temperature = 200.00000 Kelvin Pressure = 1.00000 Atm 72 | ==================================================================================== 73 | 74 | Thermal correction energies Hartree kcal/mol 75 | Zero-point Energy : 0.000000 0.000000 76 | Thermal correction to Energy : 0.000950 0.596162 77 | Thermal correction to Enthalpy : 0.001583 0.993603 78 | Thermal correction to Gibbs Free Energy : -0.008914 -5.593572 79 | 80 | Sum of electronic and zero-point Energies : -126.604525 81 | Sum of electronic and thermal Energies : -126.603575 82 | Sum of electronic and thermal Enthalpies : -126.602942 83 | Sum of electronic and thermal Free Energies: -126.613439 84 | ==================================================================================== 85 | 86 | 87 | # 5 Temperature = 300.00000 Kelvin Pressure = 2.00000 Atm 88 | ==================================================================================== 89 | 90 | Thermal correction energies Hartree kcal/mol 91 | Zero-point Energy : 0.000000 0.000000 92 | Thermal correction to Energy : 0.001425 0.894243 93 | Thermal correction to Enthalpy : 0.002375 1.490405 94 | Thermal correction to Gibbs Free Energy : -0.013675 -8.581437 95 | 96 | Sum of electronic and zero-point Energies : -126.604525 97 | Sum of electronic and thermal Energies : -126.603100 98 | Sum of electronic and thermal Enthalpies : -126.602150 99 | Sum of electronic and thermal Free Energies: -126.618200 100 | ==================================================================================== 101 | 102 | 103 | UniMoVib job terminated correctly! Sun Jan 14 13:18:41 2018 104 | -------------------------------------------------------------------------------- /test/CFour/geh4/GRD: -------------------------------------------------------------------------------- 1 | 5 0.0000000000 2 | 32.0000000000 0.0000000000 0.0000000000 0.0000000000 3 | 1.0000000000 -0.0000000002 -2.3785686838 1.6819020459 4 | 1.0000000000 -0.0000000002 2.3785686838 1.6819020459 5 | 1.0000000000 2.3785686839 -0.0000000004 -1.6819020458 6 | 1.0000000000 -2.3785686839 -0.0000000004 -1.6819020458 7 | 32.0000000000 0.0000000000 0.0000000000 -0.0000001814 8 | 1.0000000000 0.0000000000 -0.0000001051 -0.0000000668 9 | 1.0000000000 0.0000000000 0.0000001051 -0.0000000668 10 | 1.0000000000 0.0000000526 0.0000000000 0.0000001575 11 | 1.0000000000 -0.0000000526 0.0000000000 0.0000001575 12 | -------------------------------------------------------------------------------- /test/CFour/geh4/geh4.inp: -------------------------------------------------------------------------------- 1 | Job at CCSD(T)/PVTZ level 2 | Ge 3 | H 1 B1 4 | H 1 B1 2 A2 5 | H 1 B1 2 A2 3 D3 6 | H 1 B1 2 A2 3 D4 7 | 8 | B1 = 1.541566869563168 9 | A2 = 109.471220630000005 10 | D3 = 120.000000000000043 11 | D4 = -120.000000000000043 12 | 13 | *ACES2(CALC=CCSD(T) 14 | BASIS=PVTZ 15 | FROZEN_CORE=ON 16 | VIB=ANALYTIC 17 | ABCDTYPE=AOBASIS 18 | MEM_UNIT=GB 19 | MEMORY=6 20 | CHARGE=0 21 | MULTIPLICITY=1) 22 | 23 | 24 | 25 | -------------------------------------------------------------------------------- /test/CFour/geh4/job.inp: -------------------------------------------------------------------------------- 1 | a test job 2 | 3 | $contrl 4 | qcprog="cfour" 5 | $end 6 | 7 | $qcdata 8 | fchk="geh4.out" 9 | geom="GRD" 10 | $end 11 | -------------------------------------------------------------------------------- /test/CFour/geh4/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: CFOUR 13 | FCHK file: geh4.out 14 | GEOM file: GRD 15 | 16 | 17 | Cartesian coordinates (Angstrom) 18 | ------------------------------------------------------------------------------------------ 19 | No. Atom ZA X Y Z Mass 20 | ------------------------------------------------------------------------------------------ 21 | 1 Ge 32 0.00000000 0.00000000 0.00000000 73.92117740 22 | 2 H 1 0.00000000 -1.25868434 0.89002423 1.00782503 23 | 3 H 1 0.00000000 1.25868434 0.89002423 1.00782503 24 | 4 H 1 1.25868434 0.00000000 -0.89002423 1.00782503 25 | 5 H 1 -1.25868434 0.00000000 -0.89002423 1.00782503 26 | ------------------------------------------------------------------------------------------ 27 | 28 | 29 | <<< SYMMETRY >>> 30 | Molecular Point Group (Z) : Td 31 | Molecular Point Group (Z+M) : Td 32 | 33 | 34 | ************************************ 35 | *** Properties of Normal Modes *** 36 | ************************************ 37 | 38 | Results of vibrations: 39 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol) 40 | 41 | 1 2 3 42 | Irreps T2 T2 T2 43 | Frequencies 835.0248 835.1145 835.3904 44 | Reduced masses 1.0449 1.0449 1.0449 45 | Force constants 0.4293 0.4294 0.4297 46 | IR intensities 121.2451 121.2941 121.3032 47 | Atom ZA X Y Z X Y Z X Y Z 48 | 1 32 0.00000 -0.00000 -0.02256 -0.00000 0.02256 -0.00000 -0.02256 -0.00000 -0.00000 49 | 2 1 -0.00000 0.28092 0.41390 0.00000 -0.21522 -0.28064 0.61210 0.00000 0.00000 50 | 3 1 -0.00000 -0.28092 0.41390 0.00000 -0.21522 0.28064 0.61210 0.00000 -0.00000 51 | 4 1 0.28053 0.00000 0.41330 0.00000 -0.61210 0.00000 0.21524 0.00000 0.28063 52 | 5 1 -0.28053 0.00000 0.41330 -0.00000 -0.61210 0.00000 0.21524 0.00000 -0.28063 53 | 54 | 4 5 6 55 | Irreps E E T2 56 | Frequencies 926.0930 926.2148 2160.9759 57 | Reduced masses 1.0078 1.0078 1.0237 58 | Force constants 0.5093 0.5094 2.8166 59 | IR intensities 0.0001 0.0000 130.5883 60 | Atom ZA X Y Z X Y Z X Y Z 61 | 1 32 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.01476 62 | 2 1 -0.00000 0.28852 0.40793 0.50000 0.00000 0.00000 -0.00000 -0.42196 0.27167 63 | 3 1 0.00000 -0.28852 0.40793 -0.50000 -0.00000 0.00000 -0.00000 0.42196 0.27167 64 | 4 1 -0.28893 0.00000 -0.40849 -0.00000 -0.50000 -0.00000 -0.41883 -0.00000 0.26949 65 | 5 1 0.28893 -0.00000 -0.40849 0.00000 0.50000 -0.00000 0.41883 -0.00000 0.26949 66 | 67 | 7 8 9 68 | Irreps T2 T2 A1 69 | Frequencies 2160.9816 2161.0472 2167.2366 70 | Reduced masses 1.0237 1.0237 1.0078 71 | Force constants 2.8166 2.8167 2.7890 72 | IR intensities 130.5374 130.5270 0.0019 73 | Atom ZA X Y Z X Y Z X Y Z 74 | 1 32 -0.00000 -0.01475 0.00000 0.01475 0.00000 -0.00000 -0.00000 0.00000 0.00006 75 | 2 1 0.00000 0.56780 -0.42045 0.02683 -0.00000 0.00000 0.00000 -0.40664 0.28770 76 | 3 1 0.00000 0.56780 0.42045 0.02683 0.00000 -0.00000 0.00000 0.40664 0.28770 77 | 4 1 0.00000 -0.02681 -0.00000 -0.56779 -0.00000 0.42046 0.40978 0.00000 -0.28975 78 | 5 1 -0.00000 -0.02681 -0.00000 -0.56779 -0.00000 -0.42046 -0.40978 0.00000 -0.28975 79 | 80 | Results of translations and rotations: 81 | 82 | 1 2 3 83 | Irreps T2 T2 T2 84 | Frequencies -0.8234 -1.0084 -1.1644 85 | Reduced masses 15.5905 15.5905 15.5905 86 | Force constants -0.0000 -0.0000 -0.0000 87 | IR intensities 0.0000 0.0000 0.0000 88 | Atom ZA X Y Z X Y Z X Y Z 89 | 1 32 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 90 | 2 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 91 | 3 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 92 | 4 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 93 | 5 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 94 | 95 | 4 5 6 96 | Irreps T1 T1 T1 97 | Frequencies 52.4789 56.7890 55.4361 98 | Reduced masses 1.0078 1.0078 1.0078 99 | Force constants 0.0016 0.0019 0.0018 100 | IR intensities 0.0000 0.0000 0.0000 101 | Atom ZA X Y Z X Y Z X Y Z 102 | 1 32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 103 | 2 1 0.00000 0.35355 0.50000 -0.50000 -0.00000 -0.00000 -0.35355 0.00000 0.00000 104 | 3 1 0.00000 0.35355 -0.50000 0.50000 0.00000 0.00000 -0.35355 0.00000 0.00000 105 | 4 1 0.00000 -0.35355 0.00000 0.00000 -0.50000 0.00000 0.35355 0.00000 0.50000 106 | 5 1 0.00000 -0.35355 0.00000 0.00000 0.50000 0.00000 0.35355 0.00000 -0.50000 107 | 108 | 109 | ********************************************* 110 | *** Thermal Contributions to Energies *** 111 | ********************************************* 112 | 113 | Molecular mass : 77.952478 AMU 114 | Elec. total energy : 0.000000 Hartree 115 | Scale factor of Frequency : 1.000000 116 | Rot. symmetry number : 12 117 | The Td point group is used to calculate rotational entropy. 118 | 119 | Principal axes and moments of inertia in atomic units: 120 | 1 2 3 121 | Eigenvalues -- 22.807439 22.807439 22.807439 122 | X 1.000000 0.000000 0.000000 123 | Y 0.000000 0.000000 1.000000 124 | Z 0.000000 1.000000 0.000000 125 | 126 | Rotational temperatures 3.797612 3.797612 3.797612 Kelvin 127 | Rot. constants A, B, C 2.639476 2.639476 2.639476 cm**-1 128 | 79.129497 79.129497 79.129497 GHz 129 | 130 | 131 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 132 | ==================================================================================== 133 | 134 | Thermal correction energies Hartree kcal/mol 135 | Zero-point Energy : 0.029635 18.595982 136 | Thermal correction to Energy : 0.032773 20.565130 137 | Thermal correction to Enthalpy : 0.033717 21.157615 138 | Thermal correction to Gibbs Free Energy : 0.009030 5.666455 139 | ==================================================================================== 140 | 141 | 142 | UniMoVib job terminated correctly! Sun Jan 14 13:19:15 2018 143 | -------------------------------------------------------------------------------- /test/CFour/h2o-nosymm/GRD: -------------------------------------------------------------------------------- 1 | 3 0.0000000000 2 | 1.0000000000 0.0000000000 -1.4246254374 0.9959240575 3 | 8.0000000000 0.0000000000 0.0000000000 -0.1255045396 4 | 1.0000000000 0.0000000000 1.4246254374 0.9959240575 5 | 1.0000000000 0.0000000000 -0.0000000112 0.0000000011 6 | 8.0000000000 0.0000000000 0.0000000000 -0.0000000022 7 | 1.0000000000 0.0000000000 0.0000000112 0.0000000011 8 | -------------------------------------------------------------------------------- /test/CFour/h2o-nosymm/h2o-c1.inp: -------------------------------------------------------------------------------- 1 | FREQ at CCSD(T)/cc-pVTZ level 2 | H 3 | O 1 R1 4 | H 2 R1 1 A1 5 | 6 | R1 = 0.9594259177 7 | A1 = 103.5821726176 8 | 9 | *ACES2(CALC=CCSD(T),BASIS=PVTZ 10 | SYMMETRY=OFF,FROZEN_CORE=ON 11 | VIB=ANALYTIC 12 | ABCDTYPE=AOBASIS 13 | MEM_UNIT=GB,MEMORY=6) 14 | 15 | 16 | 17 | -------------------------------------------------------------------------------- /test/CFour/h2o-nosymm/job.inp: -------------------------------------------------------------------------------- 1 | H2O without symmetry 2 | 3 | $contrl 4 | qcprog="cfour" 5 | $end 6 | 7 | $qcdata 8 | fchk="h2o-c1.out" 9 | geom="GRD" 10 | $end 11 | -------------------------------------------------------------------------------- /test/CFour/h2o-nosymm/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: CFOUR 13 | FCHK file: h2o-c1.out 14 | GEOM file: GRD 15 | 16 | 17 | Cartesian coordinates (Angstrom) 18 | ------------------------------------------------------------------------------------------ 19 | No. Atom ZA X Y Z Mass 20 | ------------------------------------------------------------------------------------------ 21 | 1 H 1 0.00000000 -0.75387931 0.52702031 1.00782503 22 | 2 O 8 0.00000000 0.00000000 -0.06641414 15.99491463 23 | 3 H 1 0.00000000 0.75387931 0.52702031 1.00782503 24 | ------------------------------------------------------------------------------------------ 25 | 26 | 27 | <<< SYMMETRY >>> 28 | Molecular Point Group (Z) : C2v 29 | Molecular Point Group (Z+M) : C2v 30 | 31 | 32 | ************************************ 33 | *** Properties of Normal Modes *** 34 | ************************************ 35 | 36 | Results of vibrations: 37 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol) 38 | 39 | 1 2 3 40 | Irreps A1 A1 B2 41 | Frequencies 1668.8829 3840.9218 3945.5306 42 | Reduced masses 1.0826 1.0453 1.0809 43 | Force constants 1.7765 9.0855 9.9143 44 | IR intensities 62.9912 3.2140 39.0254 45 | Atom ZA X Y Z X Y Z X Y Z 46 | 1 1 0.00000 -0.42835 -0.56038 0.00000 0.58429 -0.39665 0.00000 -0.55428 0.43631 47 | 2 8 0.00000 -0.00000 0.07062 0.00000 0.00000 0.04999 0.00000 0.06985 -0.00000 48 | 3 1 0.00000 0.42835 -0.56038 0.00000 -0.58432 -0.39667 0.00000 -0.55424 -0.43629 49 | 50 | Results of translations and rotations: 51 | 52 | 1 2 3 53 | Irreps B1 B2 A1 54 | Frequencies 0.0000 -0.0000 -1.2113 55 | Reduced masses 6.0035 6.0035 6.0035 56 | Force constants 0.0000 -0.0000 -0.0000 57 | IR intensities 0.0000 0.0000 0.0000 58 | Atom ZA X Y Z X Y Z X Y Z 59 | 1 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 60 | 2 8 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 61 | 3 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 62 | 63 | 4 5 6 64 | Irreps B1 A2 B2 65 | Frequencies 0.0000 0.0000 3.6768 66 | Reduced masses 1.1259 1.0078 1.0468 67 | Force constants 0.0000 0.0000 0.0000 68 | IR intensities 245.8245 0.0000 87.2583 69 | Atom ZA X Y Z X Y Z X Y Z 70 | 1 1 0.70432 0.00000 0.00000 0.70711 0.00000 0.00000 0.00000 -0.40461 -0.57878 71 | 2 8 -0.08876 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.05099 0.00000 72 | 3 1 0.70432 0.00000 0.00000 -0.70711 0.00000 -0.00000 0.00000 -0.40461 0.57878 73 | 74 | 75 | ********************************************* 76 | *** Thermal Contributions to Energies *** 77 | ********************************************* 78 | 79 | Molecular mass : 18.010565 AMU 80 | Elec. total energy : 0.000000 Hartree 81 | Scale factor of Frequency : 1.000000 82 | Rot. symmetry number : 2 83 | The C2v point group is used to calculate rotational entropy. 84 | 85 | Principal axes and moments of inertia in atomic units: 86 | 1 2 3 87 | Eigenvalues -- 2.251194 4.090878 6.342072 88 | X 0.000000 0.000000 1.000000 89 | Y 1.000000 0.000000 0.000000 90 | Z 0.000000 1.000000 0.000000 91 | 92 | Rotational temperatures 38.474605 21.172427 13.657021 Kelvin 93 | Rot. constants A, B, C 26.741222 14.715591 9.492116 cm**-1 94 | 801.681656 441.162315 284.566481 GHz 95 | 96 | 97 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 98 | ==================================================================================== 99 | 100 | Thermal correction energies Hartree kcal/mol 101 | Zero-point Energy : 0.021541 13.517080 102 | Thermal correction to Energy : 0.024376 15.296055 103 | Thermal correction to Enthalpy : 0.025320 15.888541 104 | Thermal correction to Gibbs Free Energy : 0.003901 2.447661 105 | ==================================================================================== 106 | 107 | 108 | UniMoVib job terminated correctly! Sun Jan 14 13:19:57 2018 109 | -------------------------------------------------------------------------------- /test/Gaussian09/C60/job.inp: -------------------------------------------------------------------------------- 1 | Note: The Ih group is not supported by rotational entropy in Gaussian, so the C1 2 | symmetry has to be used instead to reproduce Gaussian's Gibbs free energy. 3 | 4 | $contrl 5 | qcprog="gaussian" 6 | IFConc=.t. 7 | $end 8 | 9 | $qcdata 10 | fchk="c60.fchk" 11 | $end 12 | 13 | $thermo 14 | pg="c1" 15 | $end 16 | -------------------------------------------------------------------------------- /test/Gaussian09/CH4-at-C60/job.inp: -------------------------------------------------------------------------------- 1 | a test job 2 | 3 | $contrl 4 | qcprog="gaussian" 5 | ifgsva=.true. 6 | $end 7 | 8 | $gsva 9 | subsystem="3,4,5,1-2" 10 | $end 11 | 12 | $qcdata 13 | fchk="ch4-c60-opt-b3-symmT.fchk" 14 | $end 15 | -------------------------------------------------------------------------------- /test/Gaussian09/H2O-Raman/h2o.inp: -------------------------------------------------------------------------------- 1 | %chk=h2o 2 | #p b3lyp/3-21g freq(raman) 3 | 4 | test 5 | 6 | 0 1 7 | O 8 | H 1 r1 9 | H 1 r1 2 a1 10 | 11 | r1=0.99665668 12 | a1=103.91465383 13 | 14 | -------------------------------------------------------------------------------- /test/Gaussian09/H2O-Raman/job.inp: -------------------------------------------------------------------------------- 1 | a test job 2 | 3 | $contrl 4 | qcprog="gaussian" 5 | $end 6 | 7 | $qcdata 8 | fchk="h2o.fchk" 9 | $end 10 | -------------------------------------------------------------------------------- /test/Gaussian09/H2O-Raman/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.2.0, Jan 28, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: Gaussian 13 | FCHK file: h2o.fchk 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass IR charge 19 | ------------------------------------------------------------------------------------------------------------ 20 | 1 O 8 0.00000000 0.00000000 0.12283758 15.99491460 -0.7590 21 | 2 H 1 0.00000000 0.78491896 -0.49135031 1.00782504 0.3795 22 | 3 H 1 0.00000000 -0.78491896 -0.49135031 1.00782504 0.3795 23 | ------------------------------------------------------------------------------------------------------------ 24 | Reference of IR charge: 25 | A. Milani, M. Tommasini, C. Castiglioni, Theor. Chem. Acc. 131, 1139 (2012). 26 | 27 | 28 | <<< POINT GROUP SYMMETRY >>> 29 | Electronic Wavefunctions : C2v 30 | Nuclear & Total Wavefunctions : C2v 31 | 32 | 33 | ************************************ 34 | *** Properties of Normal Modes *** 35 | ************************************ 36 | 37 | Results of vibrations: 38 | Normal frequencies (cm^-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol), 39 | Raman scattering activities (A^4/AMU), depolarization ratios of Raman scattered light 40 | 41 | 1 2 3 42 | Irreps A1 A1 B2 43 | Frequencies 1692.8367 3415.0523 3555.1433 44 | Reduced masses 1.0896 1.0388 1.0813 45 | Force constants 1.8397 7.1381 8.0519 46 | IR intensities 36.6564 13.7074 1.5879 47 | Raman sc. activ 13.9162 90.6091 42.9179 48 | Depolar. ratios 0.4754 0.2074 0.7500 49 | Atom ZA X Y Z X Y Z X Y Z 50 | 1 8 0.00000 0.00000 0.07386 0.00000 0.00000 0.04547 0.00000 -0.07001 0.00000 51 | 2 1 0.00000 -0.39211 -0.58611 0.00000 0.60728 -0.36081 0.00000 0.55552 -0.43468 52 | 3 1 0.00000 0.39211 -0.58611 0.00000 -0.60728 -0.36081 0.00000 0.55552 0.43468 53 | 54 | Results of translations and rotations: 55 | 56 | 1 2 3 57 | Irreps B1 B2 A1 58 | Frequencies 0.0009 -0.0000 -0.0108 59 | Reduced masses 6.0035 6.0035 6.0035 60 | Force constants 0.0000 -0.0000 -0.0000 61 | IR intensities 0.0000 0.0000 0.0000 62 | Raman sc. activ 0.0000 0.0000 0.0000 63 | Depolar. ratios 0.0000 0.0000 0.0000 64 | Atom ZA X Y Z X Y Z X Y Z 65 | 1 8 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 66 | 2 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 67 | 3 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 68 | 69 | 4 5 6 70 | Irreps B1 A2 B2 71 | Frequencies 44.3339 25.3066 -25.6785 72 | Reduced masses 1.1259 1.0078 1.0465 73 | Force constants 0.0013 0.0004 -0.0004 74 | IR intensities 313.7445 0.0000 110.5109 75 | Raman sc. activ 9.3677 16.7623 2.1861 76 | Depolar. ratios 0.7500 0.7500 0.7500 77 | Atom ZA X Y Z X Y Z X Y Z 78 | 1 8 0.08876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05078 0.00000 79 | 2 1 -0.70432 0.00000 0.00000 -0.70711 0.00000 0.00000 0.00000 0.40299 0.57992 80 | 3 1 -0.70432 0.00000 0.00000 0.70711 0.00000 0.00000 0.00000 0.40299 -0.57992 81 | 82 | 83 | ********************************************* 84 | *** Thermal Contributions to Energies *** 85 | ********************************************* 86 | 87 | Molecular mass : 18.010565 AMU 88 | Electronic total energy : 0.000000 Hartree 89 | Scale factor of Frequency : 1.000000 90 | Rotational symmetry number: 2 91 | The C2v point group is used to calculate rotational entropy. 92 | 93 | Principal axes and moments of inertia in atomic units: 94 | 1 2 3 95 | Eigenvalues -- 2.411404 4.434682 6.846086 96 | X 0.000000 0.000000 1.000000 97 | Y 1.000000 0.000000 0.000000 98 | Z 0.000000 1.000000 0.000000 99 | 100 | Rotational temperatures 35.918417 19.531007 12.651581 Kelvin 101 | Rot. constants A, B, C 24.964580 13.574746 8.793299 cm^-1 102 | 748.419273 406.960649 263.616484 GHz 103 | 104 | 105 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 106 | ==================================================================================== 107 | 108 | Thermal correction energies Hartree kcal/mol 109 | Zero-point Energy : 0.019736 12.384426 110 | Thermal correction to Energy : 0.022571 14.163256 111 | Thermal correction to Enthalpy : 0.023515 14.755741 112 | Thermal correction to Gibbs Free Energy : 0.001989 1.248101 113 | ==================================================================================== 114 | 115 | 116 | UniMoVib job terminated correctly! Sun Jan 28 09:58:52 2018 117 | 118 | 119 | 120 | -------------------------------------------------------------------------------- /test/Gaussian09/XeF6/job.inp: -------------------------------------------------------------------------------- 1 | a test job 2 | 3 | $contrl 4 | qcprog="gaussian" 5 | $end 6 | 7 | $qcdata 8 | fchk="xef6.fchk" 9 | $end 10 | -------------------------------------------------------------------------------- /test/Gaussian09/XeF6/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: Gaussian 13 | FCHK file: xef6.fchk 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass 19 | ------------------------------------------------------------------------------------------ 20 | 1 Xe 54 0.00000000 0.00000000 0.00000000 131.90420000 21 | 2 F 9 0.00000000 0.00000000 2.06666330 18.99840320 22 | 3 F 9 0.00000000 2.06666330 0.00000000 18.99840320 23 | 4 F 9 0.00000000 0.00000000 -2.06666330 18.99840320 24 | 5 F 9 0.00000000 -2.06666330 0.00000000 18.99840320 25 | 6 F 9 -2.06666330 0.00000000 0.00000000 18.99840320 26 | 7 F 9 2.06666330 0.00000000 0.00000000 18.99840320 27 | ------------------------------------------------------------------------------------------ 28 | 29 | 30 | <<< SYMMETRY >>> 31 | Molecular Point Group (Z) : Oh 32 | Molecular Point Group (Z+M) : Oh 33 | 34 | 35 | ************************************ 36 | *** Properties of Normal Modes *** 37 | ************************************ 38 | 39 | Results of vibrations: 40 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol) 41 | 42 | 1 2 3 43 | Irreps T1u T1u T1u 44 | Frequencies 102.7028 102.7028 102.7028 45 | Reduced masses 22.7338 22.7338 22.7338 46 | Force constants 0.1413 0.1413 0.1413 47 | IR intensities 6.9361 6.9361 6.9361 48 | Atom ZA X Y Z X Y Z X Y Z 49 | 1 54 -0.00798 -0.02216 0.18036 0.00757 -0.18042 -0.02183 0.18156 0.00655 0.00884 50 | 2 9 0.01984 0.05508 0.27066 -0.01883 0.44853 -0.03276 -0.45136 -0.01629 0.01326 51 | 3 9 0.01984 -0.03325 -0.44838 -0.01883 -0.27075 0.05426 -0.45136 0.00983 -0.02197 52 | 4 9 0.01984 0.05508 0.27066 -0.01883 0.44853 -0.03276 -0.45136 -0.01629 0.01326 53 | 5 9 0.01984 -0.03325 -0.44838 -0.01883 -0.27075 0.05426 -0.45136 0.00983 -0.02197 54 | 6 9 -0.01198 0.05508 -0.44838 0.01137 0.44853 0.05426 0.27246 -0.01629 -0.02197 55 | 7 9 -0.01198 0.05508 -0.44838 0.01137 0.44853 0.05426 0.27246 -0.01629 -0.02197 56 | 57 | 4 5 6 58 | Irreps T2u T2u T2u 59 | Frequencies 107.5588 107.5588 107.5588 60 | Reduced masses 18.9984 18.9984 18.9984 61 | Force constants 0.1295 0.1295 0.1295 62 | IR intensities 0.0000 0.0000 0.0000 63 | Atom ZA X Y Z X Y Z X Y Z 64 | 1 54 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 65 | 2 9 -0.47962 0.00002 -0.00000 0.14129 0.00000 -0.00000 0.00001 0.50000 -0.00000 66 | 3 9 0.47962 0.00000 0.14129 -0.14129 0.00000 0.47962 -0.00001 0.00000 -0.00001 67 | 4 9 -0.47962 0.00002 -0.00000 0.14129 0.00000 -0.00000 0.00001 0.50000 -0.00000 68 | 5 9 0.47962 0.00000 0.14129 -0.14129 0.00000 0.47962 -0.00001 0.00000 -0.00001 69 | 6 9 -0.00000 -0.00002 -0.14129 -0.00000 -0.00000 -0.47962 0.00000 -0.50000 0.00001 70 | 7 9 -0.00000 -0.00002 -0.14129 -0.00000 -0.00000 -0.47962 -0.00000 -0.50000 0.00001 71 | 72 | 7 8 9 73 | Irreps T2g T2g T2g 74 | Frequencies 160.8106 160.8106 160.8106 75 | Reduced masses 18.9984 18.9984 18.9984 76 | Force constants 0.2895 0.2895 0.2895 77 | IR intensities 0.0000 0.0000 0.0000 78 | Atom ZA X Y Z X Y Z X Y Z 79 | 1 54 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 80 | 2 9 -0.06885 0.41072 0.00000 -0.30819 0.18315 -0.00000 -0.38766 -0.21854 0.00000 81 | 3 9 0.27671 -0.00000 0.41072 -0.34854 -0.00000 0.18315 0.22794 0.00000 -0.21854 82 | 4 9 0.06885 -0.41072 0.00000 0.30819 -0.18315 -0.00000 0.38766 0.21854 0.00000 83 | 5 9 -0.27671 -0.00000 -0.41072 0.34854 -0.00000 -0.18315 -0.22794 0.00000 0.21854 84 | 6 9 -0.00000 -0.27671 0.06885 0.00000 0.34854 0.30819 0.00000 -0.22794 0.38766 85 | 7 9 -0.00000 0.27671 -0.06885 0.00000 -0.34854 -0.30819 0.00000 0.22794 -0.38766 86 | 87 | 10 11 12 88 | Irreps Eg Eg A1g 89 | Frequencies 441.7848 441.7848 461.5552 90 | Reduced masses 18.9984 18.9984 18.9984 91 | Force constants 2.1847 2.1847 2.3846 92 | IR intensities 0.0000 0.0000 0.0000 93 | Atom ZA X Y Z X Y Z X Y Z 94 | 1 54 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 95 | 2 9 -0.00000 -0.00000 -0.38412 -0.00000 -0.00000 0.43103 -0.00000 0.00000 -0.40825 96 | 3 9 -0.00000 -0.18122 0.00000 -0.00000 -0.54817 -0.00000 -0.00000 -0.40825 0.00000 97 | 4 9 -0.00000 -0.00000 0.38412 -0.00000 0.00000 -0.43103 -0.00000 0.00000 0.40825 98 | 5 9 -0.00000 0.18122 -0.00000 -0.00000 0.54817 0.00000 -0.00000 0.40825 0.00000 99 | 6 9 -0.56534 -0.00000 0.00000 -0.11714 -0.00000 0.00000 0.40825 0.00000 -0.00000 100 | 7 9 0.56534 -0.00000 -0.00000 0.11714 -0.00000 0.00000 -0.40825 0.00000 0.00000 101 | 102 | 13 14 15 103 | Irreps T1u T1u T1u 104 | Frequencies 544.4961 544.4961 544.4961 105 | Reduced masses 24.7534 24.7534 24.7534 106 | Force constants 4.3239 4.3239 4.3239 107 | IR intensities 120.0306 120.0306 120.0306 108 | Atom ZA X Y Z X Y Z X Y Z 109 | 1 54 0.15234 0.00247 -0.16661 -0.00259 0.22575 0.00098 0.16661 0.00125 0.15236 110 | 2 9 -0.03321 -0.00054 0.50574 0.00056 -0.04921 -0.00298 -0.03632 -0.00027 -0.46248 111 | 3 9 -0.03321 -0.00750 0.03632 0.00056 -0.68527 -0.00021 -0.03632 -0.00380 -0.03321 112 | 4 9 -0.03321 -0.00054 0.50574 0.00056 -0.04921 -0.00298 -0.03632 -0.00027 -0.46248 113 | 5 9 -0.03321 -0.00750 0.03632 0.00056 -0.68527 -0.00021 -0.03632 -0.00380 -0.03321 114 | 6 9 -0.46243 -0.00054 0.03632 0.00786 -0.04921 -0.00021 -0.50574 -0.00027 -0.03321 115 | 7 9 -0.46243 -0.00054 0.03632 0.00786 -0.04921 -0.00021 -0.50574 -0.00027 -0.03321 116 | 117 | Results of translations and rotations: 118 | 119 | 1 2 3 120 | Irreps T1u T1u T1u 121 | Frequencies 0.0123 0.0113 0.0043 122 | Reduced masses 35.1278 35.1278 35.1278 123 | Force constants 0.0000 0.0000 0.0000 124 | IR intensities 0.0000 0.0000 0.0000 125 | Atom ZA X Y Z X Y Z X Y Z 126 | 1 54 0.37796 0.00000 0.00000 0.00000 0.37796 0.00000 0.00000 0.00000 0.37796 127 | 2 9 0.37796 0.00000 0.00000 0.00000 0.37796 0.00000 0.00000 0.00000 0.37796 128 | 3 9 0.37796 0.00000 0.00000 0.00000 0.37796 0.00000 0.00000 0.00000 0.37796 129 | 4 9 0.37796 0.00000 0.00000 0.00000 0.37796 0.00000 0.00000 0.00000 0.37796 130 | 5 9 0.37796 0.00000 0.00000 0.00000 0.37796 0.00000 0.00000 0.00000 0.37796 131 | 6 9 0.37796 0.00000 0.00000 0.00000 0.37796 0.00000 0.00000 0.00000 0.37796 132 | 7 9 0.37796 0.00000 0.00000 0.00000 0.37796 0.00000 0.00000 0.00000 0.37796 133 | 134 | 4 5 6 135 | Irreps T1g T1g T1g 136 | Frequencies 16.2969 16.2969 16.2969 137 | Reduced masses 18.9984 18.9984 18.9984 138 | Force constants 0.0030 0.0030 0.0030 139 | IR intensities 0.0000 0.0000 0.0000 140 | Atom ZA X Y Z X Y Z X Y Z 141 | 1 54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 142 | 2 9 0.00000 -0.50000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 -0.00000 143 | 3 9 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 -0.50000 0.00000 -0.00000 144 | 4 9 0.00000 0.50000 0.00000 -0.50000 -0.00000 -0.00000 0.00000 0.00000 0.00000 145 | 5 9 -0.00000 -0.00000 -0.50000 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 146 | 6 9 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 -0.00000 -0.50000 0.00000 147 | 7 9 0.00000 0.00000 0.00000 0.00000 0.00000 -0.50000 0.00000 0.50000 0.00000 148 | 149 | 150 | ********************************************* 151 | *** Thermal Contributions to Energies *** 152 | ********************************************* 153 | 154 | Molecular mass : 245.894619 AMU 155 | Elec. total energy : 0.000000 Hartree 156 | Scale factor of Frequency : 1.000000 157 | Rot. symmetry number : 24 158 | The Oh point group is used to calculate rotational entropy. 159 | 160 | Principal axes and moments of inertia in atomic units: 161 | 1 2 3 162 | Eigenvalues -- 1159.082330 1159.082330 1159.082330 163 | X 1.000000 0.000000 0.000000 164 | Y 0.000000 1.000000 0.000000 165 | Z 0.000000 0.000000 1.000000 166 | 167 | Rotational temperatures 0.074726 0.074726 0.074726 Kelvin 168 | Rot. constants A, B, C 0.051937 0.051937 0.051937 cm**-1 169 | 1.557043 1.557043 1.557043 GHz 170 | 171 | 172 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 173 | ==================================================================================== 174 | 175 | Thermal correction energies Hartree kcal/mol 176 | Zero-point Energy : 0.009322 5.849564 177 | Thermal correction to Energy : 0.019753 12.395424 178 | Thermal correction to Enthalpy : 0.020698 12.987910 179 | Thermal correction to Gibbs Free Energy : -0.025274 -15.859381 180 | ==================================================================================== 181 | 182 | 183 | UniMoVib job terminated correctly! Sun Jan 14 13:26:12 2018 184 | -------------------------------------------------------------------------------- /test/Gaussian09/water-dimer/job.inp: -------------------------------------------------------------------------------- 1 | a test job 2 | 3 | $contrl 4 | qcprog="gaussian" 5 | ifgsva=.true. 6 | $end 7 | 8 | $gsva 9 | subsystem="1,2,3" 10 | $end 11 | 12 | $qcdata 13 | fchk="0000-w2-lm0.fchk" 14 | $end 15 | -------------------------------------------------------------------------------- /test/Gaussian09/water-dimer/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.3.0, Apr 29, 2020 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: Gaussian 13 | FCHK file: 0000-w2-lm0.fchk 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass 19 | ------------------------------------------------------------------------------------------ 20 | 1 O 8 1.36536579 -0.00006677 0.10009311 15.99491464 21 | 2 H 1 1.77443064 0.76458040 -0.30815905 1.00782504 22 | 3 H 1 1.77489034 -0.76400449 -0.30902361 1.00782504 23 | 4 O 8 -1.50598688 0.00007608 -0.11934206 15.99491464 24 | 5 H 1 -1.87611566 -0.00046588 0.76291170 1.00782504 25 | 6 H 1 -0.54823652 -0.00018447 0.00826254 1.00782504 26 | ------------------------------------------------------------------------------------------ 27 | 28 | 29 | <<< POINT GROUP SYMMETRY >>> 30 | Electronic Wavefunctions : C1 31 | Nuclear & Total Wavefunctions : C1 32 | 33 | 34 | ************************************ 35 | *** Properties of Normal Modes *** 36 | ************************************ 37 | 38 | Results of vibrations: 39 | Normal frequencies (cm^-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol) 40 | 41 | 1 2 3 42 | Irreps A A A 43 | Frequencies 154.0102 171.1304 180.3057 44 | Reduced masses 1.0620 1.3080 1.0428 45 | Force constants 0.0148 0.0226 0.0200 46 | IR intensities 183.3149 195.2276 16.9342 47 | Atom ZA X Y Z X Y Z X Y Z 48 | 1 8 -0.00002 0.00678 -0.00003 0.05442 0.00000 -0.03594 0.00012 0.04266 0.00005 49 | 2 1 -0.16059 -0.12120 -0.40155 0.44575 0.00346 0.36552 0.56756 -0.23863 0.04379 50 | 3 1 0.16114 -0.12157 0.40188 0.44576 -0.00356 0.36530 -0.56744 -0.23892 -0.04432 51 | 4 8 -0.00001 0.05975 0.00005 -0.12549 -0.00004 0.00502 -0.00011 -0.02260 -0.00002 52 | 5 1 0.00002 -0.76837 -0.00044 0.30592 0.00039 0.18671 -0.00016 -0.25431 -0.00018 53 | 6 1 -0.00001 -0.04486 -0.00020 -0.06951 0.00024 -0.42688 -0.00003 0.41349 0.00029 54 | 55 | 4 5 6 56 | Irreps A A A 57 | Frequencies 205.1647 382.0325 685.7030 58 | Reduced masses 3.1765 1.1112 1.0458 59 | Force constants 0.0788 0.0956 0.2897 60 | IR intensities 104.6603 112.1584 188.6235 61 | Atom ZA X Y Z X Y Z X Y Z 62 | 1 8 0.29718 -0.00007 0.05291 -0.03042 0.00003 -0.06995 0.00000 -0.04117 -0.00002 63 | 2 1 -0.09015 -0.00810 -0.35204 0.30440 0.00759 0.28629 -0.27191 0.09057 -0.02844 64 | 3 1 -0.08868 0.00886 -0.35183 0.30426 -0.00774 0.28614 0.27181 0.09072 0.02850 65 | 4 8 -0.23062 0.00006 -0.01999 0.02937 -0.00003 0.01478 -0.00001 -0.02897 -0.00002 66 | 5 1 -0.59774 0.00007 -0.17338 -0.55073 0.00030 -0.23121 0.00006 0.02020 0.00004 67 | 6 1 -0.27968 -0.00072 0.35478 -0.04135 -0.00021 0.53426 0.00017 0.91169 0.00058 68 | 69 | 7 8 9 70 | Irreps A A A 71 | Frequencies 1621.3290 1638.5436 3779.2729 72 | Reduced masses 1.0843 1.0764 1.0552 73 | Force constants 1.6794 1.7028 8.8800 74 | IR intensities 91.9288 36.3680 351.4142 75 | Atom ZA X Y Z X Y Z X Y Z 76 | 1 8 0.04498 0.00004 -0.04388 0.02661 0.00002 -0.01952 0.00305 0.00000 -0.00297 77 | 2 1 -0.35153 0.37376 0.34327 -0.20693 0.20662 0.17558 -0.02456 -0.04355 0.02318 78 | 3 1 -0.35130 -0.37436 0.34284 -0.20678 -0.20694 0.17535 -0.02459 0.04351 0.02323 79 | 4 8 -0.01656 0.00002 -0.02969 0.02687 -0.00004 0.05260 0.05221 -0.00002 0.02048 80 | 5 1 0.29699 -0.00014 0.12548 -0.52695 0.00025 -0.22229 0.12769 0.00013 -0.22925 81 | 6 1 -0.04521 -0.00023 0.35596 0.09181 0.00044 -0.65363 -0.95543 0.00024 -0.09511 82 | 83 | 10 11 12 84 | Irreps A A A 85 | Frequencies 3894.5154 3975.8469 3999.1577 86 | Reduced masses 1.0449 1.0728 1.0829 87 | Force constants 9.3373 9.9914 10.2037 88 | IR intensities 19.4751 82.8280 91.8684 89 | Atom ZA X Y Z X Y Z X Y Z 90 | 1 8 -0.03518 -0.00003 0.03490 0.00106 0.00000 -0.00101 0.00002 -0.07076 -0.00004 91 | 2 1 0.27998 0.58313 -0.27725 -0.00768 -0.01802 0.00791 0.30217 0.56227 -0.30008 92 | 3 1 0.28034 -0.58266 -0.27792 -0.00769 0.01801 0.00793 -0.30250 0.56174 0.30072 93 | 4 8 0.00277 -0.00000 0.00302 -0.04029 -0.00003 0.05206 0.00000 -0.00001 -0.00000 94 | 5 1 0.02158 0.00003 -0.04341 0.39399 0.00054 -0.88145 -0.00000 0.00007 0.00001 95 | 6 1 -0.06745 0.00001 -0.00326 0.24393 -0.00008 0.05549 -0.00001 -0.00092 -0.00000 96 | 97 | Results of translations and rotations: 98 | 99 | 1 2 3 100 | Irreps A A A 101 | Frequencies 0.0289 0.0303 -0.0362 102 | Reduced masses 6.0035 6.0035 6.0035 103 | Force constants 0.0000 0.0000 -0.0000 104 | IR intensities 0.0000 0.0000 0.0000 105 | Atom ZA X Y Z X Y Z X Y Z 106 | 1 8 0.40825 0.00000 0.00000 0.00000 0.40825 0.00000 0.00000 0.00000 0.40825 107 | 2 1 0.40825 0.00000 0.00000 0.00000 0.40825 0.00000 0.00000 0.00000 0.40825 108 | 3 1 0.40825 0.00000 0.00000 0.00000 0.40825 0.00000 0.00000 0.00000 0.40825 109 | 4 8 0.40825 0.00000 0.00000 0.00000 0.40825 0.00000 0.00000 0.00000 0.40825 110 | 5 1 0.40825 0.00000 0.00000 0.00000 0.40825 0.00000 0.00000 0.00000 0.40825 111 | 6 1 0.40825 0.00000 0.00000 0.00000 0.40825 0.00000 0.00000 0.00000 0.40825 112 | 113 | 4 5 6 114 | Irreps A A A 115 | Frequencies 47.4897 7.3857 6.1699 116 | Reduced masses 1.0619 5.1219 5.0585 117 | Force constants 0.0014 0.0002 0.0001 118 | IR intensities 1.3573 5.4245 5.3792 119 | Atom ZA X Y Z X Y Z X Y Z 120 | 1 8 0.00000 -0.03960 -0.00003 -0.02683 0.00027 0.35914 -0.00004 -0.35738 0.00026 121 | 2 1 -0.01745 0.24943 0.52384 0.07802 0.00034 0.46435 0.19526 -0.45835 0.00685 122 | 3 1 0.01745 0.25003 -0.52340 0.07854 0.00034 0.46448 -0.19500 -0.45846 -0.00616 123 | 4 8 0.00000 0.04518 0.00003 0.02961 -0.00028 -0.37938 0.00004 0.37756 -0.00028 124 | 5 1 -0.00000 -0.56770 -0.00035 -0.19731 -0.00034 -0.47458 -0.00026 0.46455 -0.00035 125 | 6 1 0.00000 -0.02037 -0.00014 -0.00322 -0.00010 -0.13304 -0.00005 0.13196 -0.00010 126 | 127 | 128 | ********************************************* 129 | *** Thermal Contributions to Energies *** 130 | ********************************************* 131 | 132 | Molecular mass : 36.021129 AMU 133 | Electronic total energy : 0.000000 Hartree 134 | Scaling factor of Freq. : 1.000000 135 | Tolerance of scaling : 0.000000 cm^-1 136 | Rotational symmetry number: 1 137 | The C1 point group is used to calculate rotational entropy. 138 | 139 | Principal axes and moments of inertia in atomic units: 140 | 1 2 3 141 | Eigenvalues -- 8.070504 276.487475 276.826317 142 | X 0.999445 -0.000046 0.033303 143 | Y -0.000022 -1.000000 -0.000742 144 | Z 0.033303 0.000741 -0.999445 145 | 146 | Rotational temperatures 10.732145 0.313265 0.312881 Kelvin 147 | Rot. constants A, B, C 7.459223 0.217730 0.217464 cm^-1 148 | 223.621875 6.527389 6.519399 GHz 149 | 150 | 151 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 152 | ==================================================================================== 153 | 154 | Thermal correction energies Hartree kcal/mol 155 | Zero-point Energy : 0.047128 29.573568 156 | Thermal correction to Energy : 0.052801 33.133276 157 | Thermal correction to Enthalpy : 0.053745 33.725761 158 | Thermal correction to Gibbs Free Energy : 0.021175 13.287388 159 | ==================================================================================== 160 | 161 | 162 | -- Generalized Subsystem Vibrational Analysis (GSVA) -- 163 | 164 | Subsystem has 3 atoms: 165 | 1 2 3 166 | 167 | 168 | ***************************************************************** 169 | *** Properties of Intrinsic Fragmental Vibrations from GSVA *** 170 | ***************************************************************** 171 | 172 | Results of vibrations: 173 | Normal frequencies (cm^-1), reduced masses (AMU), force constants (mDyn/A) 174 | 175 | 1 2 3 176 | Frequencies 1606.5159 3891.4598 3997.1900 177 | Reduced masses 1.0830 1.0449 1.0831 178 | Force constants 1.6468 9.3229 10.1961 179 | Atom ZA X Y Z X Y Z X Y Z 180 | 1 8 0.05011 0.00004 -0.05003 -0.03519 -0.00003 0.03514 0.00002 -0.07088 -0.00004 181 | 2 1 -0.39774 0.42601 0.39726 0.27910 0.58591 -0.27853 0.30102 0.56269 -0.30042 182 | 3 1 -0.39748 -0.42670 0.39677 0.27945 -0.58542 -0.27919 -0.30136 0.56217 0.30106 183 | 184 | 185 | UniMoVib job terminated correctly, Tue May 19 21:51:06 2020 186 | -------------------------------------------------------------------------------- /test/MOLDEN/job.inp: -------------------------------------------------------------------------------- 1 | This is a test job 2 | 3 | $contrl 4 | qcprog="molden" 5 | ifconc=.t. 6 | ISyTol=42 7 | $end 8 | 9 | $qcdata 10 | fchk="C6H6-VIBRATIONS-1.ref.mol" 11 | $end 12 | -------------------------------------------------------------------------------- /test/MOLDEN/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: MOLDEN 13 | FCHK file: C6H6-VIBRATIONS-1.ref.mol 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass 19 | ------------------------------------------------------------------------------------------ 20 | 1 C 6 0.00002223 1.39685796 0.00000000 12.00000000 21 | 2 H 1 -0.00001217 2.48716304 0.00000000 1.00782504 22 | 3 C 6 -1.21092414 0.69871077 0.00000000 12.00000000 23 | 4 H 1 -2.15481700 1.24430782 0.00000000 1.00782504 24 | 5 C 6 -1.21093102 -0.69866367 0.00000000 12.00000000 25 | 6 H 1 -2.15478737 -1.24432263 0.00000000 1.00782504 26 | 7 C 6 -0.00002170 -1.39687543 0.00000000 12.00000000 27 | 8 H 1 0.00001217 -2.48718156 0.00000000 1.00782504 28 | 9 C 6 1.21090986 -0.69870230 0.00000000 12.00000000 29 | 10 H 1 2.15480218 -1.24429935 0.00000000 1.00782504 30 | 11 C 6 1.21094637 0.69867214 0.00000000 12.00000000 31 | 12 H 1 2.15480483 1.24433110 0.00000000 1.00782504 32 | ------------------------------------------------------------------------------------------ 33 | 34 | 35 | <<< SYMMETRY >>> 36 | Molecular Point Group (Z) : D6h 37 | Molecular Point Group (Z+M) : D6h 38 | 39 | 40 | ************************************ 41 | *** Properties of Normal Modes *** 42 | ************************************ 43 | 44 | Results of vibrations: 45 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A) 46 | 47 | 1 2 3 4 5 6 7 8 9 10 48 | Irreps E2u E2u E2g E2g A2u B1g E1g E1g E2u E2u 49 | Frequencies 400.30 401.56 596.10 602.92 661.19 706.25 833.57 833.76 949.50 949.98 50 | Force constants 0.2650 0.2663 1.2680 1.2894 0.2794 1.0820 0.5109 0.5113 0.7385 0.7397 51 | 52 | 11 12 13 14 15 16 17 18 19 20 53 | Irreps B1g A1g B2u E1u E1u B1u E2g E2g A2g B1u 54 | Frequencies 976.96 985.82 993.02 1029.98 1035.06 1143.90 1163.65 1165.97 1338.89 1347.66 55 | Force constants 0.6995 3.4519 3.7785 1.0571 1.0540 0.8050 0.8992 0.9041 1.3183 9.0849 56 | 57 | 21 22 23 24 25 26 27 28 29 30 58 | Irreps E1u E1u E2g E2g B2u E2g E2g E1u E1u A1g 59 | Frequencies 1466.71 1471.80 1593.03 1594.12 3087.28 3096.78 3097.76 3111.83 3112.82 3121.74 60 | Force constants 2.5788 2.6301 8.3405 8.3659 6.0846 6.1430 6.1462 6.2458 6.2513 6.3113 61 | 62 | 63 | ********************************************* 64 | *** Thermal Contributions to Energies *** 65 | ********************************************* 66 | 67 | Molecular mass : 78.046950 AMU 68 | Elec. total energy : 0.000000 Hartree 69 | Scale factor of Frequency : 1.000000 70 | Rot. symmetry number : 12 71 | The D6h point group is used to calculate rotational entropy. 72 | 73 | Principal axes and moments of inertia in atomic units: 74 | 1 2 3 75 | Eigenvalues -- 317.725317 318.191355 635.916672 76 | X -1.000000 0.000125 0.000000 77 | Y 0.000125 1.000000 0.000000 78 | Z 0.000000 0.000000 1.000000 79 | 80 | Rotational temperatures 0.272606 0.272207 0.136203 Kelvin 81 | Rot. constants A, B, C 0.189471 0.189193 0.094666 cm**-1 82 | 5.680193 5.671874 2.838015 GHz 83 | 84 | 85 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 86 | ==================================================================================== 87 | 88 | Thermal correction energies Hartree kcal/mol 89 | Zero-point Energy : 0.097665 61.285594 90 | Thermal correction to Energy : 0.102180 64.119020 91 | Thermal correction to Enthalpy : 0.103124 64.711506 92 | Thermal correction to Gibbs Free Energy : 0.072492 45.489177 93 | ==================================================================================== 94 | 95 | 96 | UniMoVib job terminated correctly! Sun Jan 14 13:27:08 2018 97 | -------------------------------------------------------------------------------- /test/Molpro/ch4.inp: -------------------------------------------------------------------------------- 1 | ***,test 2 | memory,300,m 3 | geometry={ 4 | C 5 | H 1 B1 6 | H 1 B1 2 A2 7 | H 1 B1 2 A2 3 D3 8 | H 1 B1 2 A2 3 -D3 9 | } 10 | 11 | 12 | B1 = 1.0 angstrom 13 | A2 = 109.47122063 14 | D3 = 120.0 15 | 16 | basis=vdz 17 | 18 | {rks,b3lyp3;} 19 | 20 | {optg;active,B1} 21 | 22 | {frequencies,auto,print=1;print,hessian} 23 | --- 24 | 25 | -------------------------------------------------------------------------------- /test/Molpro/job.inp: -------------------------------------------------------------------------------- 1 | a test job 2 | 3 | $contrl 4 | qcprog="molpro" 5 | $end 6 | 7 | $qcdata 8 | fchk="ch4.out" 9 | $end 10 | -------------------------------------------------------------------------------- /test/Molpro/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: MOLPRO 13 | FCHK file: ch4.out 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass 19 | ------------------------------------------------------------------------------------------ 20 | 1 C 6 0.00000000 0.00000000 0.00000000 12.01100000 21 | 2 H 1 0.89808196 0.00000000 0.63503984 1.00794000 22 | 3 H 1 -0.89808196 0.00000000 0.63503984 1.00794000 23 | 4 H 1 0.00000000 0.89808196 -0.63503984 1.00794000 24 | 5 H 1 0.00000000 -0.89808196 -0.63503984 1.00794000 25 | ------------------------------------------------------------------------------------------ 26 | 27 | 28 | <<< SYMMETRY >>> 29 | Molecular Point Group (Z) : Td 30 | Molecular Point Group (Z+M) : Td 31 | 32 | 33 | ************************************ 34 | *** Properties of Normal Modes *** 35 | ************************************ 36 | 37 | Results of vibrations: 38 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol) 39 | 40 | 1 2 3 41 | Irreps T2 T2 T2 42 | Frequencies 1309.5838 1309.8849 1309.8858 43 | Reduced masses 1.1791 1.1791 1.1791 44 | Force constants 1.1915 1.1920 1.1920 45 | IR intensities 11.9794 11.9960 11.9961 46 | Atom ZA X Y Z X Y Z X Y Z 47 | 1 6 0.00000 0.00000 0.12473 -0.12473 0.00000 0.00000 -0.00000 -0.12473 0.00000 48 | 2 1 0.32868 -0.00000 -0.37159 0.13916 -0.00000 -0.32869 0.00000 0.60400 -0.00000 49 | 3 1 -0.32868 -0.00000 -0.37159 0.13916 -0.00000 0.32869 0.00000 0.60400 0.00000 50 | 4 1 -0.00000 -0.32868 -0.37159 0.60400 -0.00000 -0.00000 0.00000 0.13916 0.32869 51 | 5 1 -0.00000 0.32868 -0.37159 0.60400 -0.00000 0.00000 0.00000 0.13916 -0.32869 52 | 53 | 4 5 6 54 | Irreps E E A1 55 | Frequencies 1530.9033 1531.1774 3026.8890 56 | Reduced masses 1.0079 1.0079 1.0079 57 | Force constants 1.3918 1.3923 5.4410 58 | IR intensities 0.0000 0.0000 0.0000 59 | Atom ZA X Y Z X Y Z X Y Z 60 | 1 6 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 61 | 2 1 -0.28867 -0.00000 0.40825 -0.00000 0.50000 0.00000 0.40825 0.00000 0.28867 62 | 3 1 0.28867 0.00000 0.40825 0.00000 -0.50000 0.00000 -0.40825 -0.00000 0.28867 63 | 4 1 -0.00000 -0.28867 -0.40825 0.50000 -0.00000 -0.00000 0.00000 0.40825 -0.28867 64 | 5 1 0.00000 0.28867 -0.40825 -0.50000 0.00000 -0.00000 0.00000 -0.40825 -0.28867 65 | 66 | 7 8 9 67 | Irreps T2 T2 T2 68 | Frequencies 3148.3505 3148.3508 3148.3736 69 | Reduced masses 1.1016 1.1016 1.1016 70 | Force constants 6.4336 6.4336 6.4336 71 | IR intensities 20.9309 20.9309 20.9281 72 | Atom ZA X Y Z X Y Z X Y Z 73 | 1 6 -0.09228 -0.00000 0.00000 -0.00000 0.09228 0.00000 0.00000 -0.00000 0.09227 74 | 2 1 0.56842 -0.00000 0.41509 0.00000 0.01861 0.00000 -0.41510 -0.00000 -0.27489 75 | 3 1 0.56842 -0.00000 -0.41509 0.00000 0.01861 -0.00000 0.41510 -0.00000 -0.27489 76 | 4 1 -0.01861 0.00000 -0.00000 -0.00000 -0.56842 0.41509 0.00000 0.41510 -0.27489 77 | 5 1 -0.01861 0.00000 0.00000 -0.00000 -0.56842 -0.41509 0.00000 -0.41510 -0.27489 78 | 79 | Results of translations and rotations: 80 | 81 | 1 2 3 82 | Irreps T2 T2 T2 83 | Frequencies -0.5740 0.4058 -0.7030 84 | Reduced masses 3.2086 3.2086 3.2086 85 | Force constants -0.0000 0.0000 -0.0000 86 | IR intensities 0.0000 0.0000 0.0000 87 | Atom ZA X Y Z X Y Z X Y Z 88 | 1 6 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 89 | 2 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 90 | 3 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 91 | 4 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 92 | 5 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 93 | 94 | 4 5 6 95 | Irreps T1 T1 T1 96 | Frequencies -0.6104 -1.2975 -1.1449 97 | Reduced masses 1.0079 1.0079 1.0079 98 | Force constants -0.0000 -0.0000 -0.0000 99 | IR intensities 0.0000 0.0000 0.0000 100 | Atom ZA X Y Z X Y Z X Y Z 101 | 1 6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 102 | 2 1 0.00000 -0.35355 -0.00000 0.35355 0.00000 -0.50000 -0.00000 0.50000 0.00000 103 | 3 1 0.00000 -0.35355 -0.00000 0.35355 -0.00000 0.50000 -0.00000 -0.50000 -0.00000 104 | 4 1 0.00000 0.35355 0.50000 -0.35355 -0.00000 -0.00000 -0.50000 -0.00000 -0.00000 105 | 5 1 -0.00000 0.35355 -0.50000 -0.35355 -0.00000 0.00000 0.50000 -0.00000 0.00000 106 | 107 | 108 | ********************************************* 109 | *** Thermal Contributions to Energies *** 110 | ********************************************* 111 | 112 | Molecular mass : 16.042760 AMU 113 | Elec. total energy : 0.000000 Hartree 114 | Scale factor of Frequency : 1.000000 115 | Rot. symmetry number : 12 116 | The Td point group is used to calculate rotational entropy. 117 | 118 | Principal axes and moments of inertia in atomic units: 119 | 1 2 3 120 | Eigenvalues -- 11.612463 11.612463 11.612463 121 | X 1.000000 0.000000 0.000000 122 | Y 0.000000 1.000000 -0.000002 123 | Z 0.000000 0.000002 1.000000 124 | 125 | Rotational temperatures 7.458694 7.458694 7.458694 Kelvin 126 | Rot. constants A, B, C 5.184058 5.184058 5.184058 cm**-1 127 | 155.414158 155.414158 155.414158 GHz 128 | 129 | 130 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 131 | ==================================================================================== 132 | 133 | Thermal correction energies Hartree kcal/mol 134 | Zero-point Energy : 0.044341 27.824326 135 | Thermal correction to Energy : 0.047214 29.627457 136 | Thermal correction to Enthalpy : 0.048159 30.219943 137 | Thermal correction to Gibbs Free Energy : 0.026998 16.941293 138 | ==================================================================================== 139 | 140 | 141 | UniMoVib job terminated correctly! Sun Jan 14 13:27:49 2018 142 | -------------------------------------------------------------------------------- /test/NWChem/dft.fd_ddipole: -------------------------------------------------------------------------------- 1 | -1.7708685231D-01 2 | 4.3998244631D-10 3 | 4.7461867835D-13 4 | -1.0631780276D-10 5 | -2.7712036750D-01 6 | -2.6036086652D-12 7 | -4.2391676438D-12 8 | 6.7993067960D-13 9 | -7.8926393212D-01 10 | 8.8543357521D-02 11 | 1.9820761481D-01 12 | -7.9029124139D-13 13 | 1.3554971712D-01 14 | 1.3856005061D-01 15 | 1.4097929175D-12 16 | 2.0840204435D-12 17 | -4.4733781696D-14 18 | 3.9463196085D-01 19 | 8.8543357578D-02 20 | -1.9820761525D-01 21 | 3.1570125536D-13 22 | -1.3554971700D-01 23 | 1.3856005026D-01 24 | 1.1937016225D-12 25 | 2.2425168745D-12 26 | -5.4983946211D-13 27 | 3.9463196084D-01 28 | -------------------------------------------------------------------------------- /test/NWChem/dft.hess: -------------------------------------------------------------------------------- 1 | 3.7560739302D-01 2 | 1.1727074039D-11 3 | 5.8707167119D-01 4 | -2.1429021430D-13 5 | 8.4617569088D-13 6 | 1.7443735134D-05 7 | -1.8780336669D-01 8 | 2.2719737502D-01 9 | 6.5927472495D-12 10 | 1.8182812354D-01 11 | 1.5169315245D-01 12 | -2.9353479559D-01 13 | -5.6377388230D-12 14 | -1.8944526195D-01 15 | 3.2949296460D-01 16 | -3.5776664296D-13 17 | -2.3012501541D-13 18 | -9.9659862235D-06 19 | 1.0635293386D-13 20 | 1.4133110855D-14 21 | 2.5477307129D-06 22 | -1.8780336669D-01 23 | -2.2719737504D-01 24 | 6.4603759890D-12 25 | 5.9752593570D-03 26 | 3.7752097634D-02 27 | -3.2337892269D-12 28 | 1.8182812359D-01 29 | -1.5169315246D-01 30 | -2.9353479560D-01 31 | 5.4262602089D-12 32 | -3.7752096630D-02 33 | -3.5958125363D-02 34 | -2.7197464901D-12 35 | 1.8944526199D-01 36 | 3.2949296462D-01 37 | -3.8668301135D-13 38 | -1.6576243201D-13 39 | -9.9659846937D-06 40 | 1.9984965284D-13 41 | -7.2701068638D-15 42 | 7.4479421242D-06 43 | 1.8679624053D-13 44 | 1.7315541847D-13 45 | 2.5477291921D-06 46 | -------------------------------------------------------------------------------- /test/NWChem/h2o.nw: -------------------------------------------------------------------------------- 1 | START dft 2 | 3 | geometry 4 | zmatrix 5 | O 6 | H1 O OH 7 | H2 O OH H1 HOH 8 | variables 9 | OH 0.99104763 10 | HOH 104.51804533 11 | end 12 | end 13 | 14 | BASIS SPHERICAL 15 | H library 3-21g 16 | O library 3-21g 17 | END 18 | 19 | dft 20 | xc pbe0 21 | end 22 | 23 | TASK dft freq 24 | 25 | 26 | -------------------------------------------------------------------------------- /test/NWChem/job.inp: -------------------------------------------------------------------------------- 1 | a test job 2 | 3 | $contrl 4 | qcprog="nwchem" 5 | $end 6 | 7 | $qcdata 8 | fchk="h2o.out" 9 | hess="dft.hess" 10 | ddip="dft.fd_ddipole" 11 | $end 12 | -------------------------------------------------------------------------------- /test/NWChem/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: NWCHEM 13 | FCHK file: h2o.out 14 | HESS file: dft.hess 15 | DDIP file: dft.fd_ddipole 16 | 17 | 18 | Cartesian coordinates (Angstrom) 19 | ------------------------------------------------------------------------------------------ 20 | No. Atom ZA X Y Z Mass 21 | ------------------------------------------------------------------------------------------ 22 | 1 O 8 0.12132261 0.00000000 0.00000000 15.99491000 23 | 2 H 1 -0.48529043 0.78370652 0.00000000 1.00782500 24 | 3 H 1 -0.48529043 -0.78370652 0.00000000 1.00782500 25 | ------------------------------------------------------------------------------------------ 26 | 27 | 28 | <<< SYMMETRY >>> 29 | Molecular Point Group (Z) : C2v 30 | Molecular Point Group (Z+M) : C2v 31 | 32 | 33 | ************************************ 34 | *** Properties of Normal Modes *** 35 | ************************************ 36 | 37 | Results of vibrations: 38 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol) 39 | 40 | 1 2 3 41 | Irreps A1 A1 B2 42 | Frequencies 1698.4921 3498.8103 3643.7538 43 | Reduced masses 1.0896 1.0388 1.0819 44 | Force constants 1.8520 7.4924 8.4630 45 | IR intensities 44.5556 8.0693 0.0076 46 | Atom ZA X Y Z X Y Z X Y Z 47 | 1 8 0.07387 -0.00000 0.00000 0.04545 0.00000 0.00000 -0.00000 -0.07029 0.00000 48 | 2 1 -0.58618 -0.39200 0.00000 -0.36070 0.60734 0.00000 -0.43174 0.55779 0.00000 49 | 3 1 -0.58618 0.39200 0.00000 -0.36070 -0.60734 0.00000 0.43174 0.55779 0.00000 50 | 51 | Results of translations and rotations: 52 | 53 | 1 2 3 54 | Irreps A1 B2 B1 55 | Frequencies 1.0077 1.7832 -1.8877 56 | Reduced masses 6.0035 6.0035 6.0035 57 | Force constants 0.0000 0.0000 -0.0000 58 | IR intensities 0.0000 0.0000 0.0000 59 | Atom ZA X Y Z X Y Z X Y Z 60 | 1 8 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 61 | 2 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 62 | 3 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 63 | 64 | 4 5 6 65 | Irreps B1 A2 B2 66 | Frequencies 17.1599 -11.3349 4.1972 67 | Reduced masses 1.1259 1.0078 1.0459 68 | Force constants 0.0002 -0.0001 0.0000 69 | IR intensities 339.2548 0.0000 117.8197 70 | Atom ZA X Y Z X Y Z X Y Z 71 | 1 8 0.00000 0.00000 0.08876 0.00000 0.00000 -0.00000 0.00000 -0.05041 0.00000 72 | 2 1 0.00000 0.00000 -0.70432 0.00000 0.00000 -0.70711 0.58197 0.40005 0.00000 73 | 3 1 0.00000 0.00000 -0.70432 0.00000 0.00000 0.70711 -0.58197 0.40005 0.00000 74 | 75 | 76 | ********************************************* 77 | *** Thermal Contributions to Energies *** 78 | ********************************************* 79 | 80 | Molecular mass : 18.010560 AMU 81 | Elec. total energy : 0.000000 Hartree 82 | Scale factor of Frequency : 1.000000 83 | Rot. symmetry number : 2 84 | The C2v point group is used to calculate rotational entropy. 85 | 86 | Principal axes and moments of inertia in atomic units: 87 | 1 2 3 88 | Eigenvalues -- 2.352290 4.420993 6.773283 89 | X 0.000000 1.000000 0.000000 90 | Y 1.000000 0.000000 0.000000 91 | Z 0.000000 0.000000 1.000000 92 | 93 | Rotational temperatures 36.821056 19.591486 12.787568 Kelvin 94 | Rot. constants A, B, C 25.591946 13.616781 8.887815 cm**-1 95 | 767.227244 408.220818 266.449997 GHz 96 | 97 | 98 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 99 | ==================================================================================== 100 | 101 | Thermal correction energies Hartree kcal/mol 102 | Zero-point Energy : 0.020141 12.638924 103 | Thermal correction to Energy : 0.022976 14.417721 104 | Thermal correction to Enthalpy : 0.023920 15.010207 105 | Thermal correction to Gibbs Free Energy : 0.002413 1.514040 106 | ==================================================================================== 107 | 108 | 109 | UniMoVib job terminated correctly! Sun Jan 14 13:28:39 2018 110 | -------------------------------------------------------------------------------- /test/ORCA/h2o.hess: -------------------------------------------------------------------------------- 1 | 2 | $orca_hessian_file 3 | 4 | $act_atom 5 | 0 6 | 7 | $act_coord 8 | 0 9 | 10 | $act_energy 11 | 0.000000 12 | 13 | $hessian 14 | 9 15 | 0 1 2 3 4 16 | 0 2.5783650189E-04 -1.5001187469E-11 4.5035564161E-11 -1.2946608870E-04 2.7696135126E-11 17 | 1 -1.5094071502E-11 5.8599585158E-01 7.6892201078E-11 3.2652580250E-11 -2.9300346202E-01 18 | 2 4.4364751797E-11 7.8999822447E-11 3.7555763659E-01 -2.9720564139E-11 1.5142189559E-01 19 | 3 3.9844374020E-05 2.1405073851E-11 -2.0662230195E-11 -1.1438463906E-04 -7.1514359977E-12 20 | 4 1.5816119058E-11 -2.9341344064E-01 1.5171424629E-01 -8.3667277538E-12 3.2940997297E-01 21 | 5 -1.5803552353E-11 2.2714396198E-01 -1.8785613732E-01 1.7487213263E-11 -1.8942899132E-01 22 | 6 3.9844405773E-05 2.0455466994E-12 -5.9272551324E-12 7.5088086296E-05 2.6320611076E-12 23 | 7 -1.8232074378E-13 -2.9341344071E-01 -1.5171424635E-01 2.6979260340E-12 -3.5990996061E-02 24 | 8 -9.5728788809E-12 -2.2714396206E-01 -1.8785613736E-01 5.6834366413E-12 3.7722685976E-02 25 | 5 6 7 8 26 | 0 -2.4983272705E-11 -1.2946603832E-04 -1.3561694741E-11 -2.0373796984E-11 27 | 1 2.2713531868E-01 -1.0896806653E-11 -2.9300346206E-01 -2.2713531875E-01 28 | 2 -1.8778094166E-01 -1.5823727663E-11 -1.5142189565E-01 -1.8778094169E-01 29 | 3 1.7478504084E-11 7.5088076555E-05 -1.3226955334E-11 3.7823118759E-12 30 | 4 -1.8942914518E-01 -1.1214350486E-11 -3.5990996090E-02 3.7714082777E-02 31 | 5 1.8185947914E-01 2.1687813930E-12 -3.7722685988E-02 5.9987815730E-03 32 | 6 4.1978187587E-12 -1.1438468123E-04 -4.7358407562E-12 1.6129519693E-12 33 | 7 -3.7714082790E-02 -5.2637461666E-12 3.2940997300E-01 1.8942914524E-01 34 | 8 5.9987815729E-03 1.4064578593E-12 1.8942899138E-01 1.8185947916E-01 35 | 36 | $vibrational_frequencies 37 | 9 38 | 0 0.000000 39 | 1 0.000000 40 | 2 0.000000 41 | 3 0.000000 42 | 4 0.000000 43 | 5 0.000000 44 | 6 1698.472713 45 | 7 3498.364775 46 | 8 3642.754593 47 | 48 | $normal_modes 49 | 9 9 50 | 0 1 2 3 4 51 | 0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 52 | 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 53 | 2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 54 | 3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 55 | 4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 56 | 5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 57 | 6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 58 | 7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 59 | 8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 60 | 5 6 7 8 61 | 0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 62 | 1 0.0000000000E+00 -1.9932257551E-12 -8.1046731114E-11 -7.0281265073E-02 63 | 2 0.0000000000E+00 7.3857256261E-02 4.5460069084E-02 -5.5704288731E-11 64 | 3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 65 | 4 0.0000000000E+00 -3.9207366054E-01 6.0729771019E-01 5.5775295558E-01 66 | 5 0.0000000000E+00 -5.8613206494E-01 -3.6077164994E-01 -4.3178919769E-01 67 | 6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 68 | 7 0.0000000000E+00 3.9207366057E-01 -6.0729770890E-01 5.5775295702E-01 69 | 8 0.0000000000E+00 -5.8613206494E-01 -3.6077164895E-01 4.3178919857E-01 70 | 71 | # 72 | # The atoms: label mass x y z (in bohrs) 73 | # 74 | $atoms 75 | 3 76 | O 15.99900 0.000000000000 -0.000000000020 0.118872104035 77 | H 1.00800 0.000000000000 1.480893071435 -1.027573871029 78 | H 1.00800 0.000000000000 -1.480893071415 -1.027573871014 79 | 80 | $actual_temperature 81 | 0.000000 82 | 83 | $frequency_scale_factor 84 | 1.000000 85 | 86 | $dipole_derivatives 87 | 9 88 | -7.8881407345E-01 2.5368337891E-11 -8.7567547400E-11 89 | 1.0325387558E-11 -2.7649392623E-01 1.2548587169E-11 90 | -9.5154008592E-12 5.3424500934E-10 -1.7711456393E-01 91 | 3.9439691696E-01 1.1853707772E-13 7.8568023492E-11 92 | -9.4182281523E-13 1.3822575286E-01 1.3559200648E-01 93 | 9.9376534722E-12 1.9868081748E-01 8.8533149837E-02 94 | 3.9439691694E-01 4.5508271982E-11 4.1160149481E-11 95 | -2.7269772921E-12 1.3822575277E-01 -1.3559200657E-01 96 | 3.6455503927E-12 -1.9868081797E-01 8.8533149713E-02 97 | 98 | # 99 | # The IR spectrum 100 | # wavenumber T**2 TX TY TY 101 | # 102 | $ir_spectrum 103 | 9 104 | 0.00 0.0000 0.0000 0.0000 0.0000 105 | 0.00 0.0000 0.0000 0.0000 0.0000 106 | 0.00 0.0000 0.0000 0.0000 0.0000 107 | 0.00 0.0000 0.0000 0.0000 0.0000 108 | 0.00 0.0000 0.0000 0.0000 0.0000 109 | 0.00 0.0000 0.0000 0.0000 0.0000 110 | 1698.47 44.5624 -0.0000 0.0000 -6.6755 111 | 3498.36 8.0732 -0.0000 0.0000 2.8413 112 | 3642.75 0.0038 -0.0000 0.0615 -0.0000 113 | 114 | 115 | $end 116 | 117 | -------------------------------------------------------------------------------- /test/ORCA/h2o.inp: -------------------------------------------------------------------------------- 1 | ! pbe0 3-21g usesym Opt Freq 2 | 3 | %MaxCore 16000 4 | 5 | %pal nprocs 4 6 | end 7 | 8 | %coords 9 | CTyp internal 10 | pardef 11 | r1=1.0; 12 | a1=104.0; 13 | end 14 | coords 15 | O 0 0 0 0 0 0 16 | H 1 0 0 {r1} 0 0 17 | H 1 2 0 {r1} {a1} 0 18 | end 19 | end 20 | 21 | 22 | -------------------------------------------------------------------------------- /test/ORCA/job.inp: -------------------------------------------------------------------------------- 1 | a test job 2 | 3 | $contrl 4 | qcprog="orca" 5 | $end 6 | 7 | $qcdata 8 | fchk="h2o.hess" 9 | $end 10 | -------------------------------------------------------------------------------- /test/ORCA/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.4.0, Mar 21, 2021 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: ORCA 13 | FCHK file: h2o.hess 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass IR charge 19 | ------------------------------------------------------------------------------------------------------------ 20 | 1 O 8 0.00000000 0.00000000 0.06290441 15.99900000 -0.7888 21 | 2 H 1 0.00000000 0.78365486 -0.54376867 1.00800000 0.3944 22 | 3 H 1 0.00000000 -0.78365486 -0.54376867 1.00800000 0.3944 23 | ------------------------------------------------------------------------------------------------------------ 24 | Reference of IR charge: 25 | A. Milani, M. Tommasini, C. Castiglioni, Theor. Chem. Acc. 131, 1139 (2012). 26 | 27 | 28 | <<< POINT GROUP SYMMETRY >>> 29 | Electronic Wavefunctions : C2v 30 | Nuclear & Total Wavefunctions : C2v 31 | 32 | 33 | ************************************ 34 | *** Properties of Normal Modes *** 35 | ************************************ 36 | 37 | Results of vibrations: 38 | Normal frequencies (cm^-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol) 39 | 40 | 1 2 3 41 | Irreps A1 A1 B2 42 | Frequencies 1698.5036 3498.4284 3642.8208 43 | Reduced masses 1.0898 1.0390 1.0820 44 | Force constants 1.8523 7.4921 8.4600 45 | IR intensities 44.5618 8.0731 0.0038 46 | Atom ZA X Y Z X Y Z X Y Z 47 | 1 8 0.00000 0.00000 -0.07386 0.00000 0.00000 0.04546 0.00000 -0.07028 0.00000 48 | 2 1 0.00000 0.39207 0.58613 0.00000 0.60730 -0.36077 0.00000 0.55775 -0.43179 49 | 3 1 0.00000 -0.39207 0.58613 0.00000 -0.60730 -0.36077 0.00000 0.55775 0.43179 50 | 51 | Results of translations and rotations: 52 | 53 | 1 2 3 54 | Irreps B1 B2 A1 55 | Frequencies -0.0020 -0.0067 0.0029 56 | Reduced masses 6.0050 6.0050 6.0050 57 | Force constants -0.0000 -0.0000 0.0000 58 | IR intensities 0.0000 0.0000 0.0000 59 | Atom ZA X Y Z X Y Z X Y Z 60 | 1 8 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 61 | 2 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 62 | 3 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 63 | 64 | 4 5 6 65 | Irreps B1 A2 B2 66 | Frequencies -24.5826 -70.4770 -13.1994 67 | Reduced masses 1.1261 1.0080 1.0461 68 | Force constants -0.0004 -0.0029 -0.0001 69 | IR intensities 338.7908 0.0000 117.9658 70 | Atom ZA X Y Z X Y Z X Y Z 71 | 1 8 0.08875 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05042 0.00000 72 | 2 1 -0.70432 0.00000 0.00000 0.70711 0.00000 0.00000 0.00000 -0.40010 -0.58194 73 | 3 1 -0.70432 0.00000 0.00000 -0.70711 0.00000 0.00000 0.00000 -0.40010 0.58194 74 | 75 | 76 | ********************************************* 77 | *** Thermal Contributions to Energies *** 78 | ********************************************* 79 | 80 | Molecular mass : 18.015000 AMU 81 | Electronic total energy : 0.000000 Hartree 82 | Scaling factor of Freq. : 1.000000 83 | Tolerance of scaling : 0.000000 cm^-1 84 | Rotational symmetry number: 2 85 | The C2v point group is used to calculate rotational entropy. 86 | 87 | Principal axes and moments of inertia in atomic units: 88 | 1 2 3 89 | Eigenvalues -- 2.353186 4.421177 6.774363 90 | X 0.000000 0.000000 1.000000 91 | Y -1.000000 0.000000 0.000000 92 | Z 0.000000 1.000000 0.000000 93 | 94 | Rotational temperatures 36.807038 19.590667 12.785528 Kelvin 95 | Rot. constants A, B, C 25.582203 13.616212 8.886398 cm^-1 96 | 766.935156 408.203763 266.407496 GHz 97 | 98 | 99 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 100 | ==================================================================================== 101 | 102 | Thermal correction energies Hartree kcal/mol 103 | Zero-point Energy : 0.020138 12.637061 104 | Thermal correction to Energy : 0.022973 14.415858 105 | Thermal correction to Enthalpy : 0.023917 15.008343 106 | Thermal correction to Gibbs Free Energy : 0.002409 1.511785 107 | ==================================================================================== 108 | 109 | 110 | UniMoVib job terminated correctly! Mon Mar 22 00:31:07 2021 111 | 112 | 113 | 114 | -------------------------------------------------------------------------------- /test/OpenMOPAC/CH4.mop: -------------------------------------------------------------------------------- 1 | AM1 FORCE DFORCE 2 | 3 | CH4. The geometry has been optimized by the keywords AM1 GRADIENTS 4 | C 0.0000 0 0.0000 0 0.0000 0 0 0 0 5 | H 1.1116 0 0.0000 0 0.0000 0 1 0 0 6 | H 1.1116 0 109.4712 0 0.0000 0 1 2 0 7 | H 1.1116 0 109.4712 0 120.0000 0 1 2 3 8 | H 1.1116 0 109.4712 0 -120.0000 0 1 2 3 9 | 10 | -------------------------------------------------------------------------------- /test/OpenMOPAC/job.inp: -------------------------------------------------------------------------------- 1 | a test job 2 | 3 | $contrl 4 | qcprog="mopac" 5 | $end 6 | 7 | $qcdata 8 | fchk="CH4.out" 9 | $end 10 | -------------------------------------------------------------------------------- /test/OpenMOPAC/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: MOPAC 13 | FCHK file: CH4.out 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass 19 | ------------------------------------------------------------------------------------------ 20 | 1 C 6 0.00000000 0.00000000 0.00000000 12.01070000 21 | 2 H 1 1.11160000 0.00000000 0.00000000 1.00794000 22 | 3 H 1 -0.37050000 1.04800000 0.00000000 1.00794000 23 | 4 H 1 -0.37050000 -0.52400000 -0.90760000 1.00794000 24 | 5 H 1 -0.37050000 -0.52400000 0.90760000 1.00794000 25 | ------------------------------------------------------------------------------------------ 26 | 27 | 28 | <<< SYMMETRY >>> 29 | Molecular Point Group (Z) : Td 30 | Molecular Point Group (Z+M) : Td 31 | 32 | 33 | ************************************ 34 | *** Properties of Normal Modes *** 35 | ************************************ 36 | 37 | Results of vibrations: 38 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A) 39 | 40 | 1 2 3 41 | Irreps T2 T2 T2 42 | Frequencies 1379.4824 1379.7372 1379.8141 43 | Reduced masses 1.1925 1.1924 1.1925 44 | Force constants 1.3370 1.3375 1.3376 45 | Atom ZA X Y Z X Y Z X Y Z 46 | 1 6 -0.11786 0.04419 0.03046 -0.04472 -0.04026 -0.11466 0.02965 0.11488 -0.05191 47 | 2 1 -0.04967 -0.20765 -0.14143 -0.01900 0.18896 0.53776 0.01245 -0.53811 0.24501 48 | 3 1 0.41301 0.18224 -0.14367 0.24906 0.07770 0.53535 -0.30664 -0.06441 0.24077 49 | 4 1 0.56191 -0.19010 -0.11638 -0.00876 -0.11789 0.00577 -0.10339 -0.48388 0.33277 50 | 5 1 0.47914 -0.31101 0.03847 0.31164 0.33099 0.28744 0.04421 -0.28250 -0.20002 51 | 52 | 4 5 6 53 | Irreps E E T2 54 | Frequencies 1411.3618 1411.4227 3102.7211 55 | Reduced masses 1.0079 1.0079 1.0902 56 | Force constants 1.1829 1.1830 6.1838 57 | Atom ZA X Y Z X Y Z X Y Z 58 | 1 6 -0.00021 0.00041 -0.00012 0.00011 -0.00022 0.00036 0.03194 0.03349 -0.07306 59 | 2 1 -0.00012 0.41214 -0.27973 0.00007 0.28132 0.41237 -0.31836 0.01697 -0.03703 60 | 3 1 0.39058 0.13827 0.28084 0.26415 0.09330 -0.41573 0.08930 -0.18989 -0.03703 61 | 4 1 0.03469 -0.43969 0.23974 -0.47033 0.05377 0.16109 0.13214 0.18098 0.24703 62 | 5 1 -0.42269 -0.11559 -0.23943 0.20480 -0.42575 -0.16199 -0.28371 -0.40714 0.69758 63 | 64 | 7 8 9 65 | Irreps T2 T2 A1 66 | Frequencies 3102.8695 3102.9824 3214.7510 67 | Reduced masses 1.0902 1.0903 1.0079 68 | Force constants 6.1844 6.1849 6.1373 69 | Atom ZA X Y Z X Y Z X Y Z 70 | 1 6 -0.06875 0.05211 -0.00617 0.04164 0.06035 0.04588 -0.00001 -0.00002 0.00010 71 | 2 1 0.68396 0.02640 -0.00309 -0.41413 0.03059 0.02321 -0.49990 -0.00003 0.00001 72 | 3 1 0.21633 -0.68398 -0.00308 0.17098 -0.39342 0.02318 0.16660 -0.47124 -0.00004 73 | 4 1 -0.02302 0.04309 0.02583 -0.25705 -0.36275 -0.65806 0.16648 0.23545 0.40778 74 | 5 1 -0.05809 -0.00650 0.05390 0.00402 0.00644 0.06498 0.16698 0.23607 -0.40894 75 | 76 | Results of translations and rotations: 77 | 78 | 1 2 3 79 | Irreps T2 T2 T2 80 | Frequencies 8.6057 6.4482 -1.6585 81 | Reduced masses 3.2085 3.2085 3.2085 82 | Force constants 0.0001 0.0001 -0.0000 83 | Atom ZA X Y Z X Y Z X Y Z 84 | 1 6 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 85 | 2 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 86 | 3 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 87 | 4 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 88 | 5 1 0.44721 0.00000 0.00000 0.00000 0.44721 0.00000 0.00000 0.00000 0.44721 89 | 90 | 4 5 6 91 | Irreps T1 T1 T1 92 | Frequencies 46.9967 24.4318 -26.5385 93 | Reduced masses 1.0079 1.0079 1.0079 94 | Force constants 0.0013 0.0004 -0.0004 95 | Atom ZA X Y Z X Y Z X Y Z 96 | 1 6 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 97 | 2 1 0.00000 0.61238 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.61238 98 | 3 1 -0.57735 -0.20411 -0.00000 -0.00000 -0.00000 -0.57735 0.00000 0.00000 -0.20411 99 | 4 1 0.28867 -0.20411 -0.00000 0.00000 -0.50000 0.28867 0.50000 0.00000 -0.20411 100 | 5 1 0.28867 -0.20411 -0.00000 0.00000 0.50000 0.28867 -0.50000 0.00000 -0.20411 101 | 102 | 103 | ********************************************* 104 | *** Thermal Contributions to Energies *** 105 | ********************************************* 106 | 107 | Molecular mass : 16.042460 AMU 108 | Elec. total energy : 0.000000 Hartree 109 | Scale factor of Frequency : 1.000000 110 | Rot. symmetry number : 12 111 | The Td point group is used to calculate rotational entropy. 112 | 113 | Principal axes and moments of inertia in atomic units: 114 | 1 2 3 115 | Eigenvalues -- 11.859803 11.859839 11.859873 116 | X 0.000000 1.000000 0.000000 117 | Y 0.000000 0.000000 1.000000 118 | Z -1.000000 0.000000 0.000000 119 | 120 | Rotational temperatures 7.303141 7.303119 7.303098 Kelvin 121 | Rot. constants A, B, C 5.075943 5.075928 5.075913 cm**-1 122 | 152.172953 152.172481 152.172052 GHz 123 | 124 | 125 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 126 | ==================================================================================== 127 | 128 | Thermal correction energies Hartree kcal/mol 129 | Zero-point Energy : 0.044390 27.855409 130 | Thermal correction to Energy : 0.047261 29.656990 131 | Thermal correction to Enthalpy : 0.048206 30.249476 132 | Thermal correction to Gibbs Free Energy : 0.027018 16.954003 133 | ==================================================================================== 134 | 135 | 136 | UniMoVib job terminated correctly! Sun Jan 14 13:29:11 2018 137 | -------------------------------------------------------------------------------- /test/PSI4/h2o.inp: -------------------------------------------------------------------------------- 1 | #! Frequencies for H2O 2 | 3 | memory 250 mb 4 | 5 | molecule h2o { 6 | O 7 | H 1 0.9463 8 | H 1 0.9463 2 104.575 9 | } 10 | 11 | set basis cc-pVDZ 12 | set print 3 13 | 14 | optimize('b3lyp') 15 | 16 | frequencies('b3lyp') 17 | 18 | -------------------------------------------------------------------------------- /test/PSI4/job.inp: -------------------------------------------------------------------------------- 1 | A test job of PSI. 2 | 3 | $contrl 4 | qcprog="psi" 5 | $end 6 | 7 | $qcdata 8 | fchk="h2o.out" 9 | $end 10 | -------------------------------------------------------------------------------- /test/PSI4/job.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.1.1, Jan 14, 2018 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: PSI4 13 | FCHK file: h2o.out 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass 19 | ------------------------------------------------------------------------------------------ 20 | 1 O 8 0.00000000 0.00000000 -0.06770568 15.99491500 21 | 2 H 1 0.00000000 -0.75631229 0.53726912 1.00782500 22 | 3 H 1 0.00000000 0.75631229 0.53726912 1.00782500 23 | ------------------------------------------------------------------------------------------ 24 | 25 | 26 | <<< SYMMETRY >>> 27 | Molecular Point Group (Z) : C2v 28 | Molecular Point Group (Z+M) : C2v 29 | 30 | 31 | ************************************ 32 | *** Properties of Normal Modes *** 33 | ************************************ 34 | 35 | Results of vibrations: 36 | Normal frequencies (cm**-1), reduced masses (AMU), force constants (mDyn/A) 37 | 38 | 1 2 3 39 | Irreps A1 A1 B2 40 | Frequencies 1658.9557 3753.4042 3854.5634 41 | Reduced masses 1.0820 1.0458 1.0800 42 | Force constants 1.7544 8.6808 9.4546 43 | Atom ZA X Y Z X Y Z X Y Z 44 | 1 8 0.00000 0.00000 0.07034 0.00000 -0.00000 0.05036 0.00000 0.06942 0.00000 45 | 2 1 0.00000 -0.43128 -0.55814 0.00000 0.58229 -0.39959 0.00000 -0.55085 0.44063 46 | 3 1 0.00000 0.43128 -0.55814 0.00000 -0.58229 -0.39959 0.00000 -0.55085 -0.44063 47 | 48 | Results of translations and rotations: 49 | 50 | 1 2 3 51 | Irreps B1 B2 A1 52 | Frequencies 0.0000 -0.0000 -0.0001 53 | Reduced masses 6.0035 6.0035 6.0035 54 | Force constants 0.0000 -0.0000 -0.0000 55 | Atom ZA X Y Z X Y Z X Y Z 56 | 1 8 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 57 | 2 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 58 | 3 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 59 | 60 | 4 5 6 61 | Irreps B1 A2 B2 62 | Frequencies 0.0000 0.0000 0.0001 63 | Reduced masses 1.1259 1.0078 1.0476 64 | Force constants 0.0000 0.0000 0.0000 65 | Atom ZA X Y Z X Y Z X Y Z 66 | 1 8 -0.08876 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.05154 0.00000 67 | 2 1 0.70432 0.00000 0.00000 0.70711 0.00000 0.00000 -0.00000 -0.40896 -0.57569 68 | 3 1 0.70432 0.00000 0.00000 -0.70711 0.00000 -0.00000 0.00000 -0.40896 0.57569 69 | 70 | 71 | ********************************************* 72 | *** Thermal Contributions to Energies *** 73 | ********************************************* 74 | 75 | Molecular mass : 18.010565 AMU 76 | Elec. total energy : 0.000000 Hartree 77 | Scale factor of Frequency : 1.000000 78 | Rot. symmetry number : 2 79 | The C2v point group is used to calculate rotational entropy. 80 | 81 | Principal axes and moments of inertia in atomic units: 82 | 1 2 3 83 | Eigenvalues -- 2.339602 4.117325 6.456928 84 | X 0.000000 0.000000 1.000000 85 | Y 1.000000 0.000000 0.000000 86 | Z 0.000000 1.000000 0.000000 87 | 88 | Rotational temperatures 37.020742 21.036427 13.414091 Kelvin 89 | Rot. constants A, B, C 25.730735 14.621067 9.323271 cm**-1 90 | 771.388031 438.328548 279.504639 GHz 91 | 92 | 93 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 94 | ==================================================================================== 95 | 96 | Thermal correction energies Hartree kcal/mol 97 | Zero-point Energy : 0.021112 13.247732 98 | Thermal correction to Energy : 0.023947 15.026772 99 | Thermal correction to Enthalpy : 0.024891 15.619258 100 | Thermal correction to Gibbs Free Energy : 0.003442 2.159666 101 | ==================================================================================== 102 | 103 | 104 | UniMoVib job terminated correctly! Sun Jan 14 13:30:25 2018 105 | -------------------------------------------------------------------------------- /test/expt-freq/step1/GRD: -------------------------------------------------------------------------------- 1 | 3 0.0000000000 2 | 1.0000000000 0.0000000000 -1.4246254374 0.9959240575 3 | 1.0000000000 0.0000000000 1.4246254374 0.9959240575 4 | 8.0000000000 0.0000000000 0.0000000000 -0.1255045396 5 | 1.0000000000 0.0000000000 -0.0000000112 0.0000000011 6 | 1.0000000000 0.0000000000 0.0000000112 0.0000000011 7 | 8.0000000000 0.0000000000 0.0000000000 -0.0000000022 -------------------------------------------------------------------------------- /test/expt-freq/step1/step1.inp: -------------------------------------------------------------------------------- 1 | Step 1. 2 | Save data file using experimental frequencies of H2O. 3 | The normal modes should be calculated at high level of theory. 4 | 5 | $contrl 6 | qcprog="cfour" 7 | ifsave=.true. 8 | ifexp=.true. 9 | $end 10 | 11 | $qcdata 12 | fchk="h2o.out" 13 | geom="GRD" 14 | $end 15 | 16 | $expfrq mode=1 $end 17 | 1 1595 18 | 2 3657 19 | 3 3756 B2 20 | -------------------------------------------------------------------------------- /test/expt-freq/step1/step1.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.2.5, Feb 10, 2020 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | QC Program: CFOUR 13 | UniMoVib file: step1.umv 14 | FCHK file: h2o.out 15 | GEOM file: GRD 16 | 17 | 18 | Cartesian coordinates (Angstrom) 19 | ------------------------------------------------------------------------------------------------------------ 20 | No. Atom ZA X Y Z Mass IR charge 21 | ------------------------------------------------------------------------------------------------------------ 22 | 1 H 1 0.00000000 -0.75387931 0.52702031 1.00782503 0.3359 23 | 2 H 1 0.00000000 0.75387931 0.52702031 1.00782503 0.3359 24 | 3 O 8 0.00000000 0.00000000 -0.06641414 15.99491463 -0.6718 25 | ------------------------------------------------------------------------------------------------------------ 26 | Reference of IR charge: 27 | A. Milani, M. Tommasini, C. Castiglioni, Theor. Chem. Acc. 131, 1139 (2012). 28 | 29 | 30 | <<< POINT GROUP SYMMETRY >>> 31 | Electronic Wavefunctions : C2v 32 | Nuclear & Total Wavefunctions : C2v 33 | 34 | 35 | ************************************ 36 | *** Properties of Normal Modes *** 37 | ************************************ 38 | 39 | Results of vibrations: 40 | Normal frequencies (cm^-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol) 41 | 42 | 1 2 3 43 | Irreps A1 A1 B2 44 | Frequencies 1668.8782 3840.9225 3945.5316 45 | Reduced masses 1.0826 1.0453 1.0809 46 | Force constants 1.7764 9.0855 9.9143 47 | IR intensities 62.9909 3.2140 39.0255 48 | Atom ZA X Y Z X Y Z X Y Z 49 | 1 1 0.00000 0.42835 0.56038 0.00000 -0.58431 0.39666 0.00000 0.55426 -0.43630 50 | 2 1 0.00000 -0.42835 0.56038 0.00000 0.58431 0.39666 0.00000 0.55426 0.43630 51 | 3 8 0.00000 0.00000 -0.07062 0.00000 0.00000 -0.04999 0.00000 -0.06985 0.00000 52 | 53 | Results of translations and rotations: 54 | 55 | 1 2 3 56 | Irreps B1 B2 A1 57 | Frequencies 0.0000 -2.0980 -2.0980 58 | Reduced masses 6.0035 6.0035 6.0035 59 | Force constants 0.0000 -0.0000 -0.0000 60 | IR intensities 0.0000 0.0000 0.0000 61 | Atom ZA X Y Z X Y Z X Y Z 62 | 1 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 63 | 2 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 64 | 3 8 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 65 | 66 | 4 5 6 67 | Irreps B1 A2 B2 68 | Frequencies 0.0000 0.0000 -1.6987 69 | Reduced masses 1.1259 1.0078 1.0468 70 | Force constants 0.0000 0.0000 -0.0000 71 | IR intensities 245.8250 0.0000 87.2579 72 | Atom ZA X Y Z X Y Z X Y Z 73 | 1 1 0.70432 0.00000 0.00000 0.70711 0.00000 0.00000 0.00000 -0.40461 -0.57878 74 | 2 1 0.70432 0.00000 0.00000 -0.70711 0.00000 0.00000 0.00000 -0.40461 0.57878 75 | 3 8 -0.08876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05099 0.00000 76 | 77 | 78 | ************************************ 79 | *** Frequency Correction *** 80 | ************************************ 81 | 82 | ---------------------------------------------------- 83 | No. Symm Expt.Freq Theo.Freq Corr. 84 | ---------------------------------------------------- 85 | 1 A1 1595.0000 1668.8782 -73.8782 86 | 2 A1 3657.0000 3840.9225 -183.9225 87 | 3 B2 3756.0000 3945.5316 -189.5316 88 | ---------------------------------------------------- 89 | 90 | <<< NOTE >>> 91 | The corrected frequencies will be used in the following analysis. 92 | 93 | 94 | ********************************************* 95 | *** Thermal Contributions to Energies *** 96 | ********************************************* 97 | 98 | Molecular mass : 18.010565 AMU 99 | Electronic total energy : 0.000000 Hartree 100 | Scaling factor of Freq. : 1.000000 101 | Tolerance of scaling : 0.000000 cm^-1 102 | Rotational symmetry number: 2 103 | The C2v point group is used to calculate rotational entropy. 104 | 105 | Principal axes and moments of inertia in atomic units: 106 | 1 2 3 107 | Eigenvalues -- 2.251194 4.090878 6.342072 108 | X 0.000000 0.000000 1.000000 109 | Y 1.000000 0.000000 0.000000 110 | Z 0.000000 1.000000 0.000000 111 | 112 | Rotational temperatures 38.474605 21.172427 13.657021 Kelvin 113 | Rot. constants A, B, C 26.741222 14.715591 9.492116 cm^-1 114 | 801.681656 441.162315 284.566481 GHz 115 | 116 | 117 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 118 | ==================================================================================== 119 | 120 | Thermal correction energies Hartree kcal/mol 121 | Zero-point Energy : 0.020522 12.877582 122 | Thermal correction to Energy : 0.023358 14.657112 123 | Thermal correction to Enthalpy : 0.024302 15.249598 124 | Thermal correction to Gibbs Free Energy : 0.002881 1.808082 125 | ==================================================================================== 126 | 127 | 128 | UniMoVib job terminated correctly, Mon Feb 10 19:49:46 2020 129 | -------------------------------------------------------------------------------- /test/expt-freq/step1/step1.umv: -------------------------------------------------------------------------------- 1 | UniMoVib DATA FILE (THIS TITLE CAN BE MODIFIED) 2 | NATM 3 | 3 4 | AMASS 5 | 0.1007825035D+01 0.1007825035D+01 0.1599491463D+02 6 | ZA 7 | 0.1000000000D+01 0.1000000000D+01 0.8000000000D+01 8 | XYZ 9 | 0.0000000000D+00 -0.1424625437D+01 0.9959240575D+00 0.0000000000D+00 0.1424625437D+01 10 | 0.9959240575D+00 0.0000000000D+00 0.0000000000D+00 -0.1255045396D+00 11 | FFX 12 | 0.0000000000D+00 0.3060414711D-16 -0.2209200528D-16 0.0000000000D+00 -0.5603761723D-18 13 | 0.1557680458D-17 0.0000000000D+00 -0.3004377093D-16 0.2053432482D-16 0.3060414711D-16 14 | 0.3385908829D+00 -0.2136135464D+00 0.2728001610D-16 -0.3036600597D-01 0.2901316951D-01 15 | -0.1552887737D-15 -0.3082248769D+00 0.1846003769D+00 -0.2209200528D-16 -0.2136135464D+00 16 | 0.2012379334D+00 -0.2149592455D-16 -0.2901316951D-01 0.1024840699D-01 0.1151976890D-15 17 | 0.2426267159D+00 -0.2114863404D+00 0.0000000000D+00 0.2728001610D-16 -0.2149592455D-16 18 | 0.0000000000D+00 -0.1078238274D-17 -0.8705572200D-18 0.0000000000D+00 -0.2620177783D-16 19 | 0.2236648177D-16 -0.5603761723D-18 -0.3036600597D-01 -0.2901316951D-01 -0.1078238274D-17 20 | 0.3385908829D+00 0.2136135464D+00 -0.8174972993D-19 -0.3082248769D+00 -0.1846003769D+00 21 | 0.1557680458D-17 0.2901316951D-01 0.1024840699D-01 -0.8705572200D-18 0.2136135464D+00 22 | 0.2012379334D+00 -0.7106001184D-17 -0.2426267159D+00 -0.2114863404D+00 0.0000000000D+00 23 | -0.1552887737D-15 0.1151976890D-15 0.0000000000D+00 -0.8174972993D-19 -0.7106001184D-17 24 | 0.0000000000D+00 0.1553705234D-15 -0.1080916878D-15 -0.3004377093D-16 -0.3082248769D+00 25 | 0.2426267159D+00 -0.2620177783D-16 -0.3082248769D+00 -0.2426267159D+00 0.1553705234D-15 26 | 0.6164497538D+00 -0.2205222409D-15 0.2053432482D-16 0.1846003769D+00 -0.2114863404D+00 27 | 0.2236648177D-16 -0.1846003769D+00 -0.2114863404D+00 -0.1080916878D-15 -0.2205222409D-15 28 | 0.4229726809D+00 29 | APT 30 | 0.3359250000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.2267370000D+00 31 | 0.7239700000D-01 0.0000000000D+00 0.8594900000D-01 0.1604260000D+00 0.3359250000D+00 32 | 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.2267370000D+00 -0.7239700000D-01 33 | 0.0000000000D+00 -0.8594900000D-01 0.1604260000D+00 -0.6718490000D+00 0.0000000000D+00 34 | 0.0000000000D+00 0.0000000000D+00 -0.4534750000D+00 0.0000000000D+00 0.0000000000D+00 35 | 0.0000000000D+00 -0.3208530000D+00 36 | NODPR 37 | NOGRD 38 | 39 | 40 | -------------------------------------------------------------------------------- /test/expt-freq/step2/step1.umv: -------------------------------------------------------------------------------- 1 | UniMoVib DATA FILE (THIS TITLE CAN BE MODIFIED) 2 | NATM 3 | 3 4 | AMASS 5 | 0.1007825035D+01 0.1007825035D+01 0.1599491463D+02 6 | ZA 7 | 0.1000000000D+01 0.1000000000D+01 0.8000000000D+01 8 | XYZ 9 | 0.0000000000D+00 -0.1424625437D+01 0.9959240575D+00 0.0000000000D+00 0.1424625437D+01 10 | 0.9959240575D+00 0.0000000000D+00 0.0000000000D+00 -0.1255045396D+00 11 | FFX 12 | 0.0000000000D+00 0.3060414711D-16 -0.2209200528D-16 0.0000000000D+00 -0.5603761723D-18 13 | 0.1557680458D-17 0.0000000000D+00 -0.3004377093D-16 0.2053432482D-16 0.3060414711D-16 14 | 0.3385908829D+00 -0.2136135464D+00 0.2728001610D-16 -0.3036600597D-01 0.2901316951D-01 15 | -0.1552887737D-15 -0.3082248769D+00 0.1846003769D+00 -0.2209200528D-16 -0.2136135464D+00 16 | 0.2012379334D+00 -0.2149592455D-16 -0.2901316951D-01 0.1024840699D-01 0.1151976890D-15 17 | 0.2426267159D+00 -0.2114863404D+00 0.0000000000D+00 0.2728001610D-16 -0.2149592455D-16 18 | 0.0000000000D+00 -0.1078238274D-17 -0.8705572200D-18 0.0000000000D+00 -0.2620177783D-16 19 | 0.2236648177D-16 -0.5603761723D-18 -0.3036600597D-01 -0.2901316951D-01 -0.1078238274D-17 20 | 0.3385908829D+00 0.2136135464D+00 -0.8174972993D-19 -0.3082248769D+00 -0.1846003769D+00 21 | 0.1557680458D-17 0.2901316951D-01 0.1024840699D-01 -0.8705572200D-18 0.2136135464D+00 22 | 0.2012379334D+00 -0.7106001184D-17 -0.2426267159D+00 -0.2114863404D+00 0.0000000000D+00 23 | -0.1552887737D-15 0.1151976890D-15 0.0000000000D+00 -0.8174972993D-19 -0.7106001184D-17 24 | 0.0000000000D+00 0.1553705234D-15 -0.1080916878D-15 -0.3004377093D-16 -0.3082248769D+00 25 | 0.2426267159D+00 -0.2620177783D-16 -0.3082248769D+00 -0.2426267159D+00 0.1553705234D-15 26 | 0.6164497538D+00 -0.2205222409D-15 0.2053432482D-16 0.1846003769D+00 -0.2114863404D+00 27 | 0.2236648177D-16 -0.1846003769D+00 -0.2114863404D+00 -0.1080916878D-15 -0.2205222409D-15 28 | 0.4229726809D+00 29 | APT 30 | 0.3359250000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.2267370000D+00 31 | 0.7239700000D-01 0.0000000000D+00 0.8594900000D-01 0.1604260000D+00 0.3359250000D+00 32 | 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.2267370000D+00 -0.7239700000D-01 33 | 0.0000000000D+00 -0.8594900000D-01 0.1604260000D+00 -0.6718490000D+00 0.0000000000D+00 34 | 0.0000000000D+00 0.0000000000D+00 -0.4534750000D+00 0.0000000000D+00 0.0000000000D+00 35 | 0.0000000000D+00 -0.3208530000D+00 36 | NODPR 37 | NOGRD 38 | 39 | 40 | -------------------------------------------------------------------------------- /test/expt-freq/step2/step2.inp: -------------------------------------------------------------------------------- 1 | Step 2. 2 | Calculate "experimental" frequencies of HDO using the experimental frequencies of H2O. 3 | CCSD(T)/cc-pVTZ frequencies: 1463 2828 3895 cm-1 4 | "experimental" frequencies: 1398 2692 3708 cm-1 5 | real experimental frequencies: 1402 2727 3707 cm-1 6 | 7 | $contrl 8 | qcprog="unimovib" 9 | isotop=1 10 | $end 11 | 12 | $qcdata 13 | fchk="step1.umv" 14 | $end 15 | 16 | $IsoMas $End 17 | 2 2.01410 18 | -------------------------------------------------------------------------------- /test/expt-freq/step2/step2.out: -------------------------------------------------------------------------------- 1 | ======================================================================================================================= 2 | _/ _/ _/ _/ _/ _/ 3 | _/ _/ _/ _/| _/_/ _/ _/ _/ _/ UniMoVib: A unified interface for 4 | _/ _/ _/_/_/ _/ |_/ _/ _/_/_/ _/ _/ _/ molecular harmonic vibrational frequency 5 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/_/_/ calculations. 6 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ 7 | _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ _/ Ver. 1.2.5, Feb 10, 2020 8 | _/_/_/ _/ _/ _/ _/ _/ _/_/_/ _/_/ _/ _/_/_/ https://github.com/zorkzou/UniMoVib 9 | ======================================================================================================================= 10 | 11 | 12 | Data Format: UniMoVib 13 | FCHK file: step1.umv 14 | 15 | 16 | Cartesian coordinates (Angstrom) 17 | ------------------------------------------------------------------------------------------------------------ 18 | No. Atom ZA X Y Z Mass IR charge 19 | ------------------------------------------------------------------------------------------------------------ 20 | 1 H 1 0.00000000 -0.75387931 0.52702031 1.00782503 0.3359 21 | 2 H 1 0.00000000 0.75387931 0.52702031 2.01410000 0.3359 22 | 3 O 8 0.00000000 0.00000000 -0.06641414 15.99491463 -0.6718 23 | ------------------------------------------------------------------------------------------------------------ 24 | Reference of IR charge: 25 | A. Milani, M. Tommasini, C. Castiglioni, Theor. Chem. Acc. 131, 1139 (2012). 26 | 27 | 28 | <<< POINT GROUP SYMMETRY >>> 29 | Electronic Wavefunctions : C2v 30 | Nuclear & Total Wavefunctions : Cs 31 | 32 | 33 | ************************************ 34 | *** Properties of Normal Modes *** 35 | ************************************ 36 | 37 | Results of vibrations: 38 | Normal frequencies (cm^-1), reduced masses (AMU), force constants (mDyn/A), IR intensities (km/mol) 39 | 40 | 1 2 3 41 | Irreps A' A' A' 42 | Frequencies 1398.0663 2692.3194 3708.1638 43 | Reduced masses 1.3228 2.1977 1.0666 44 | Force constants 1.5233 9.3859 8.6410 45 | IR intensities 54.5737 10.7644 23.7526 46 | Atom ZA X Y Z X Y Z X Y Z 47 | 1 1 0.00000 0.55500 0.69683 0.00000 -0.11402 0.00348 0.00000 -0.80289 0.59198 48 | 2 1 0.00000 -0.28004 0.34685 0.00000 0.79557 0.58308 0.00000 -0.01290 -0.03019 49 | 3 8 0.00000 0.00029 -0.08758 0.00000 -0.09299 -0.07364 0.00000 0.05221 -0.03350 50 | 51 | Results of translations and rotations: 52 | 53 | 1 2 3 54 | Irreps A" A' A' 55 | Frequencies 0.0000 0.0091 0.0105 56 | Reduced masses 6.3389 6.3389 6.3389 57 | Force constants 0.0000 0.0000 0.0000 58 | IR intensities 0.0000 0.0000 0.0000 59 | Atom ZA X Y Z X Y Z X Y Z 60 | 1 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 61 | 2 1 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 62 | 3 8 0.57735 0.00000 0.00000 0.00000 0.57735 0.00000 0.00000 0.00000 0.57735 63 | 64 | 4 5 6 65 | Irreps A" A" A' 66 | Frequencies 0.0000 0.0000 -0.0075 67 | Reduced masses 1.1988 1.7879 1.5664 68 | Force constants 0.0000 0.0000 -0.0000 69 | IR intensities 179.6100 11.6786 60.0110 70 | Atom ZA X Y Z X Y Z X Y Z 71 | 1 1 0.96364 0.00000 0.00000 -0.54318 0.00000 0.00000 0.00000 0.38874 0.61821 72 | 2 1 0.25076 0.00000 0.00000 0.83660 0.00000 0.00000 0.00000 0.38874 -0.55607 73 | 3 8 -0.09229 0.00000 0.00000 -0.07112 0.00000 0.00000 0.00000 -0.07344 0.03107 74 | 75 | 76 | ********************************************* 77 | *** Thermal Contributions to Energies *** 78 | ********************************************* 79 | 80 | Molecular mass : 19.016840 AMU 81 | Electronic total energy : 0.000000 Hartree 82 | Scaling factor of Freq. : 1.000000 83 | Tolerance of scaling : 0.000000 cm^-1 84 | Rotational symmetry number: 1 85 | The Cs point group is used to calculate rotational entropy. 86 | 87 | Principal axes and moments of inertia in atomic units: 88 | 1 2 3 89 | Eigenvalues -- 2.654088 6.567484 9.221572 90 | X 0.000000 0.000000 1.000000 91 | Y -0.928119 -0.372285 0.000000 92 | Z -0.372285 0.928119 0.000000 93 | 94 | Rotational temperatures 32.634113 13.188279 9.392521 Kelvin 95 | Rot. constants A, B, C 22.681871 9.166324 6.528137 cm^-1 96 | 679.985393 274.799474 195.708620 GHz 97 | 98 | 99 | # 1 Temperature = 298.15000 Kelvin Pressure = 1.00000 Atm 100 | ==================================================================================== 101 | 102 | Thermal correction energies Hartree kcal/mol 103 | Zero-point Energy : 0.017766 11.148586 104 | Thermal correction to Energy : 0.020606 12.930762 105 | Thermal correction to Enthalpy : 0.021551 13.523248 106 | Thermal correction to Gibbs Free Energy : -0.001084 -0.680241 107 | ==================================================================================== 108 | 109 | 110 | UniMoVib job terminated correctly, Mon Feb 10 19:55:29 2020 111 | -------------------------------------------------------------------------------- /test/gsva/url.txt: -------------------------------------------------------------------------------- 1 | See https://github.com/smutao/UniMoVib/tree/master/test/Gaussian09/gsva-paper-examples --------------------------------------------------------------------------------