├── .gitignore ├── CMakeLists.txt ├── LICENSE ├── Makefile ├── README ├── atomicdata.f90 ├── cleanmolden.awk ├── cmake ├── FindNUMDIFF.cmake └── autocmake_safeguards.cmake ├── examples ├── README ├── ecps │ ├── gxdmopt.sh │ ├── zn_ecp │ ├── zn_he.gjf │ └── zn_he_basis ├── opt │ ├── co2_co2.gjf │ └── gxdmopt.sh ├── opt_open │ ├── ch4_ch3.gjf │ └── gxdmopt.sh ├── optfreq │ ├── gxdmopt.sh │ └── ne_ne.gjf ├── sp │ ├── ch4_ch4_manual.gjf │ ├── ch4_ch4_script.gjf │ ├── gxdmopt.sh │ └── runme.sh └── tale1_files │ ├── co2_n2o.m │ ├── co2_n2o.xyz │ ├── co2_n2o_freq.gjf │ ├── co2_n2o_opt.gjf │ ├── co2_n2o_sp.gjf │ ├── gxdmopt_dz.sh │ └── gxdmopt_tz.sh ├── gxdmopt.sh ├── makemake.awk ├── meshmod.f90 ├── param.f90 ├── postg.f90 ├── tests ├── 001_g16_wfn │ ├── 001_dcar.cmake │ ├── 002_dsph.cmake │ ├── 003_fcar.cmake │ ├── 004_fsph.cmake │ ├── 005_gcar.cmake │ ├── 006_gsph.cmake │ ├── 007_spcar.cmake │ ├── 008_spsph.cmake │ ├── 009_rhf.cmake │ ├── 010_rohf.cmake │ ├── 011_uhf.cmake │ ├── CMakeLists.txt │ └── ref │ │ ├── 001_dcar.pgout │ │ ├── 002_dsph.pgout │ │ ├── 003_fcar.pgout │ │ ├── 004_fsph.pgout │ │ ├── 005_gcar.pgout │ │ ├── 006_gsph.pgout │ │ ├── 007_spcar.pgout │ │ ├── 008_spsph.pgout │ │ ├── 009_rhf.pgout │ │ ├── 010_rohf.pgout │ │ └── 011_uhf.pgout ├── 002_g16_wfx │ ├── 001_dcar.cmake │ ├── 002_dsph.cmake │ ├── 003_fcar.cmake │ ├── 004_fsph.cmake │ ├── 005_gcar.cmake │ ├── 006_gsph.cmake │ ├── 007_spcar.cmake │ ├── 008_spsph.cmake │ ├── 009_rhf.cmake │ ├── 010_rohf.cmake │ ├── 011_uhf.cmake │ ├── 012_mp2.cmake │ ├── 013_ump2.cmake │ ├── CMakeLists.txt │ └── ref │ │ ├── 001_dcar.pgout │ │ ├── 002_dsph.pgout │ │ ├── 003_fcar.pgout │ │ ├── 004_fsph.pgout │ │ ├── 005_gcar.pgout │ │ ├── 006_gsph.pgout │ │ ├── 007_spcar.pgout │ │ ├── 008_spsph.pgout │ │ ├── 009_rhf.pgout │ │ ├── 010_rohf.pgout │ │ ├── 011_uhf.pgout │ │ ├── 012_mp2.pgout │ │ └── 013_ump2.pgout ├── 003_g16_fchk │ ├── 001_dcar.cmake │ ├── 002_dsph.cmake │ ├── 003_fcar.cmake │ ├── 004_fsph.cmake │ ├── 005_gcar.cmake │ ├── 006_gsph.cmake │ ├── 007_spcar.cmake │ ├── 008_spsph.cmake │ ├── 009_rhf.cmake │ ├── 010_rohf.cmake │ ├── 011_uhf.cmake │ ├── 012_mp2.cmake │ ├── 013_ump2.cmake │ ├── CMakeLists.txt │ └── ref │ │ ├── 001_dcar.pgout │ │ ├── 002_dsph.pgout │ │ ├── 003_fcar.pgout │ │ ├── 004_fsph.pgout │ │ ├── 005_gcar.pgout │ │ ├── 006_gsph.pgout │ │ ├── 007_spcar.pgout │ │ ├── 008_spsph.pgout │ │ ├── 009_rhf.pgout │ │ ├── 011_uhf.pgout │ │ ├── 012_mp2.pgout │ │ └── 013_ump2.pgout ├── 004_orca4.0_wfn │ ├── 002_dsph.cmake │ ├── 004_fsph.cmake │ ├── 008_spsph.cmake │ ├── 009_rhf.cmake │ ├── 010_rohf.cmake │ ├── CMakeLists.txt │ └── ref │ │ ├── 002_dsph.pgout │ │ ├── 004_fsph.pgout │ │ ├── 008_spsph.pgout │ │ ├── 009_rhf.pgout │ │ └── 010_rohf.pgout ├── 005_orca4.0_molden │ ├── 002_dsph.cmake │ ├── 004_fsph.cmake │ ├── 006_gsph.cmake │ ├── 008_spsph.cmake │ ├── 009_rhf.cmake │ ├── 010_rohf.cmake │ ├── 011_uhf.cmake │ ├── 012_mp2.cmake │ ├── 013_ump2.cmake │ ├── CMakeLists.txt │ └── ref │ │ ├── 002_dsph.pgout │ │ ├── 004_fsph.pgout │ │ ├── 006_gsph.pgout │ │ ├── 008_spsph.pgout │ │ ├── 009_rhf.pgout │ │ ├── 011_uhf.pgout │ │ ├── 012_mp2.pgout │ │ └── 013_ump2.pgout ├── 006_orca4.2_wfn │ ├── 002_dsph.cmake │ ├── 004_fsph.cmake │ ├── 006_gsph.cmake │ ├── 008_spsph.cmake │ ├── 009_rhf.cmake │ ├── 010_rohf.cmake │ ├── 011_uhf.cmake │ ├── 012_mp2.cmake │ ├── 013_ump2.cmake │ ├── CMakeLists.txt │ └── ref │ │ ├── 002_dsph.pgout │ │ ├── 004_fsph.pgout │ │ ├── 006_gsph.pgout │ │ ├── 008_spsph.pgout │ │ ├── 009_rhf.pgout │ │ ├── 010_rohf.pgout │ │ ├── 011_uhf.pgout │ │ ├── 012_mp2.pgout │ │ └── 013_ump2.pgout ├── 007_orca4.2_wfx │ ├── 002_dsph.cmake │ ├── 004_fsph.cmake │ ├── 006_gsph.cmake │ ├── 008_spsph.cmake │ ├── 009_rhf.cmake │ ├── 010_rohf.cmake │ ├── 011_uhf.cmake │ ├── 012_mp2.cmake │ ├── 013_ump2.cmake │ ├── CMakeLists.txt │ └── ref │ │ ├── 002_dsph.pgout │ │ ├── 004_fsph.pgout │ │ ├── 006_gsph.pgout │ │ ├── 008_spsph.pgout │ │ ├── 009_rhf.pgout │ │ ├── 010_rohf.pgout │ │ ├── 011_uhf.pgout │ │ ├── 012_mp2.pgout │ │ └── 013_ump2.pgout ├── 008_orca4.2_molden │ ├── 002_dsph.cmake │ ├── 004_fsph.cmake │ ├── 006_gsph.cmake │ ├── 008_spsph.cmake │ ├── 009_rhf.cmake │ ├── 010_rohf.cmake │ ├── 011_uhf.cmake │ ├── 012_mp2.cmake │ ├── 013_ump2.cmake │ ├── CMakeLists.txt │ └── ref │ │ ├── 002_dsph.pgout │ │ ├── 004_fsph.pgout │ │ ├── 006_gsph.pgout │ │ ├── 008_spsph.pgout │ │ ├── 009_rhf.pgout │ │ ├── 011_uhf.pgout │ │ ├── 012_mp2.pgout │ │ └── 013_ump2.pgout ├── 009_psi4_molden │ ├── 001_dcar.cmake │ ├── 002_dsph.cmake │ ├── 003_fcar.cmake │ ├── 004_fsph.cmake │ ├── 005_gcar.cmake │ ├── 006_gsph.cmake │ ├── 007_spcar.cmake │ ├── 008_spsph.cmake │ ├── 009_rhf.cmake │ ├── 010_rohf.cmake │ ├── 011_uhf.cmake │ ├── 012_mp2.cmake │ ├── 013_ump2.cmake │ ├── CMakeLists.txt │ ├── CMakeLists.txt~ │ └── ref │ │ ├── 002_dsph.pgout │ │ ├── 004_fsph.pgout │ │ ├── 006_gsph.pgout │ │ ├── 008_spsph.pgout │ │ ├── 009_rhf.pgout │ │ ├── 010_rohf.pgout │ │ └── 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