├── .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: -------------------------------------------------------------------------------- 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