├── .github └── workflows │ ├── CI.yml │ └── docker-build.yml ├── .gitignore ├── .gitlab-ci.yml ├── CMakeLists.txt ├── Dockerfile ├── LICENSE ├── README.md ├── TROUBLESHOOTING.md ├── basis_sets ├── 3-21g.basis ├── 6-311++g(d,p).basis ├── 6-311+g(d,p).basis ├── 6-311g.basis ├── 6-31g(d).basis ├── 6-31g(d,p).basis ├── 6-31g.basis ├── MIDI_huckel.basis ├── MINI_huckel.basis ├── aug-cc-pv5z.basis ├── aug-cc-pvdz.basis ├── aug-cc-pvqz.basis ├── aug-cc-pvtz.basis ├── cc-pv5z.basis ├── cc-pvdz.basis ├── cc-pvqz.basis ├── cc-pvtz.basis ├── def2-ecp.basis ├── def2-qzvp.basis ├── def2-svp.basis ├── def2-tzvp.basis ├── lanl2dz.basis ├── midi.basis ├── midix.basis ├── mini.basis ├── sto-3g.basis └── stuttgart_rlc_ecp.basis ├── cmake ├── oqp_functions.cmake ├── patches │ └── OpenTrustRegion.CMakeLists.txt └── toolchains │ └── mcst-lcc.cmake ├── examples ├── DFT │ ├── H2O_RHF-DFT_ENERGY.inp │ ├── H2O_RHF-DFT_ENERGY.json │ ├── H2O_RHF-DFT_GRADIENT.inp │ ├── H2O_RHF-DFT_GRADIENT.json │ ├── H2O_RHF-DFT_OPTIMIZE.json │ ├── H2O_ROHF-DFT_ENERGY.inp │ ├── H2O_ROHF-DFT_ENERGY.json │ ├── H2O_ROHF-DFT_GRADIENT.inp │ ├── H2O_ROHF-DFT_GRADIENT.json │ ├── H2O_UHF-DFT_ENERGY.inp │ ├── H2O_UHF-DFT_ENERGY.json │ ├── H2O_UHF-DFT_GRADIENT.inp │ └── H2O_UHF-DFT_GRADIENT.json ├── ECP │ ├── C2H4_BHHLYP-MRSFTDDFT_Energy.inp │ ├── C2H4_BHHLYP-MRSFTDDFT_Energy.json │ ├── C2H4_BHHLYP-MRSFTDDFT_Grad.inp │ ├── C2H4_BHHLYP-MRSFTDDFT_Grad.json │ ├── Custom_Basis-Set │ │ ├── C2H4_Custom_Basis-Set-MRSFTDDFT_Energy.inp │ │ ├── C2H4_Custom_Basis-Set-MRSFTDDFT_Energy.json │ │ └── custom_basis-set.json │ ├── HBr_BHHLYP-MRSFTDDFT_ENERGY.inp │ ├── HBr_BHHLYP-MRSFTDDFT_ENERGY.json │ ├── HBr_RHF-DFT_ENERGY.inp │ ├── HBr_RHF-DFT_ENERGY.json │ ├── HBr_RHF-DFT_GRADIENT.inp │ ├── HBr_RHF-DFT_GRADIENT.json │ ├── Mg_RHF-DFT_ENERGY.inp │ ├── Mg_RHF-DFT_ENERGY.json │ ├── NaCl_BHHLYP-MRSFTDDFT_ENERGY.inp │ ├── NaCl_BHHLYP-MRSFTDDFT_ENERGY.json │ ├── NaCl_RHF-DFT_GRADIENT.inp │ └── NaCl_RHF-DFT_GRADIENT.json ├── HESS │ ├── H2O_BHHLYP-MRSFTDDFT_NUM_HESS.hess.json │ ├── H2O_BHHLYP-MRSFTDDFT_NUM_HESS.inp │ ├── H2O_BHHLYP-MRSFTDDFT_NUM_HESS.json │ ├── H2O_RHF-DFT_NUM_HESS.hess.json │ ├── H2O_RHF-DFT_NUM_HESS.inp │ └── H2O_RHF-DFT_NUM_HESS.json ├── HF │ ├── H2O_RHF-HF_ENERGY.inp │ ├── H2O_RHF-HF_ENERGY.json │ ├── H2O_RHF-HF_GRADIENT.inp │ ├── H2O_RHF-HF_GRADIENT.json │ ├── H2O_ROHF-HF_ENERGY.inp │ ├── H2O_ROHF-HF_ENERGY.json │ ├── H2O_ROHF-HF_GRADIENT.inp │ ├── H2O_ROHF-HF_GRADIENT.json │ ├── H2O_UHF-HF_ENERGY.inp │ ├── H2O_UHF-HF_ENERGY.json │ ├── H2O_UHF-HF_GRADIENT.inp │ └── H2O_UHF-HF_GRADIENT.json ├── MRSF-TDDFT │ ├── C2H4_BHHLYP-MRSFTDDFT_MECI.json │ ├── C2H4_BHHLYP-MRSFTDDFT_MEP.json │ ├── H2O_BHHLYP-MRSFTDDFT_ENERGY.inp │ ├── H2O_BHHLYP-MRSFTDDFT_ENERGY.json │ ├── H2O_BHHLYP-MRSFTDDFT_GRADIENT.inp │ ├── H2O_BHHLYP-MRSFTDDFT_GRADIENT.json │ └── H2O_BHHLYP-MRSFTDDFT_OPTIMIZE.json ├── OPT │ ├── C2H4_BHHLYP-MRSFTDDFT_MECI.inp │ ├── C2H4_BHHLYP-MRSFTDDFT_MECI.json │ ├── C2H4_BHHLYP-MRSFTDDFT_MEP.inp │ ├── C2H4_BHHLYP-MRSFTDDFT_MEP.json │ ├── H2O_BHHLYP-MRSFTDDFT_OPTIMIZE.inp │ ├── H2O_BHHLYP-MRSFTDDFT_OPTIMIZE.json │ ├── H2O_RHF-DFT_OPTIMIZE.inp │ └── H2O_RHF-DFT_OPTIMIZE.json ├── SCF │ ├── h2o_rhf_6-31g_pbe_adiis.inp │ ├── h2o_rhf_6-31g_pbe_adiis.json │ ├── h2o_rhf_6-31g_pbe_basic.inp │ ├── h2o_rhf_6-31g_pbe_basic.json │ ├── h2o_rhf_6-31g_pbe_diis-reset.inp │ ├── h2o_rhf_6-31g_pbe_diis-reset.json │ ├── h2o_rhf_6-31g_pbe_ediis.inp │ ├── h2o_rhf_6-31g_pbe_ediis.json │ ├── h2o_rhf_6-31g_pbe_mom.inp │ ├── h2o_rhf_6-31g_pbe_mom.json │ ├── h2o_rhf_6-31g_pbe_pfon.inp │ ├── h2o_rhf_6-31g_pbe_pfon.json │ ├── h2o_rhf_6-31g_pbe_soscf.inp │ ├── h2o_rhf_6-31g_pbe_soscf.json │ ├── h2o_rhf_6-31g_pbe_soscf_scf_rhf_pbe_6-31g.molden │ ├── h2o_rhf_6-31g_pbe_vdiis.inp │ ├── h2o_rhf_6-31g_pbe_vdiis.json │ ├── h2o_rohf_6-31g_pbe_adiis.inp │ ├── h2o_rohf_6-31g_pbe_adiis.json │ ├── h2o_rohf_6-31g_pbe_basic.inp │ ├── h2o_rohf_6-31g_pbe_basic.json │ ├── h2o_rohf_6-31g_pbe_diis-reset.inp │ ├── h2o_rohf_6-31g_pbe_diis-reset.json │ ├── h2o_rohf_6-31g_pbe_ediis.inp │ ├── h2o_rohf_6-31g_pbe_ediis.json │ ├── h2o_rohf_6-31g_pbe_mom.inp │ ├── h2o_rohf_6-31g_pbe_mom.json │ ├── h2o_rohf_6-31g_pbe_pfon.inp │ ├── h2o_rohf_6-31g_pbe_pfon.json │ ├── h2o_rohf_6-31g_pbe_soscf.inp │ ├── h2o_rohf_6-31g_pbe_soscf.json │ ├── h2o_rohf_6-31g_pbe_soscf_scf_rohf_pbe_6-31g.molden │ ├── h2o_rohf_6-31g_pbe_vshift.inp │ ├── h2o_rohf_6-31g_pbe_vshift.json │ ├── h2o_uhf-s_6-31g_pbe_adiis.inp │ ├── h2o_uhf-s_6-31g_pbe_adiis.json │ ├── h2o_uhf-s_6-31g_pbe_basic.inp │ ├── h2o_uhf-s_6-31g_pbe_basic.json │ ├── h2o_uhf-s_6-31g_pbe_diis-reset.inp │ ├── h2o_uhf-s_6-31g_pbe_diis-reset.json │ ├── h2o_uhf-s_6-31g_pbe_ediis.inp │ ├── h2o_uhf-s_6-31g_pbe_ediis.json │ ├── h2o_uhf-s_6-31g_pbe_mom.inp │ ├── h2o_uhf-s_6-31g_pbe_mom.json │ ├── h2o_uhf-s_6-31g_pbe_pfon.inp │ ├── h2o_uhf-s_6-31g_pbe_pfon.json │ ├── h2o_uhf-s_6-31g_pbe_vdiis.inp │ ├── h2o_uhf-s_6-31g_pbe_vdiis.json │ ├── h2o_uhf-t_6-31g_pbe_adiis.inp │ ├── h2o_uhf-t_6-31g_pbe_adiis.json │ ├── h2o_uhf-t_6-31g_pbe_basic.inp │ ├── h2o_uhf-t_6-31g_pbe_basic.json │ ├── h2o_uhf-t_6-31g_pbe_diis-reset.inp │ ├── h2o_uhf-t_6-31g_pbe_diis-reset.json │ ├── h2o_uhf-t_6-31g_pbe_ediis.inp │ ├── h2o_uhf-t_6-31g_pbe_ediis.json │ ├── h2o_uhf-t_6-31g_pbe_mom.inp │ ├── h2o_uhf-t_6-31g_pbe_mom.json │ ├── h2o_uhf-t_6-31g_pbe_pfon.inp │ ├── h2o_uhf-t_6-31g_pbe_pfon.json │ ├── h2o_uhf-t_6-31g_pbe_vdiis.inp │ ├── h2o_uhf-t_6-31g_pbe_vdiis.json │ ├── h2o_uhf_6-31g_pbe_soscf.inp │ ├── h2o_uhf_6-31g_pbe_soscf.json │ └── h2o_uhf_6-31g_pbe_soscf_scf_uhf_pbe_6-31g.molden ├── SF-TDDFT │ ├── H2O_BHHLYP-SFTDDFT_ENERGY.inp │ ├── H2O_BHHLYP-SFTDDFT_ENERGY.json │ ├── H2O_BHHLYP-SFTDDFT_GRADIENT.inp │ └── H2O_BHHLYP-SFTDDFT_GRADIENT.json ├── TDDFT │ ├── H2O_B3LYP5-TDDFT_ENERGY.inp │ ├── H2O_B3LYP5-TDDFT_ENERGY.json │ ├── H2O_B3LYP5-TDDFT_GRADIENT.inp │ └── H2O_B3LYP5-TDDFT_GRADIENT.json ├── TDHF │ ├── H2O_TDHF_ENERGY.inp │ ├── H2O_TDHF_ENERGY.json │ ├── H2O_TDHF_GRADIENT.inp │ └── H2O_TDHF_GRADIENT.json ├── TRAH │ ├── H2O_RHF-DFT_GRAD_TRAH.inp │ ├── H2O_RHF-DFT_GRAD_TRAH.json │ ├── H2O_ROHF-DFT_GRAD_TRAH.inp │ ├── H2O_ROHF-DFT_GRAD_TRAH.json │ ├── H2O_UHF-DFT_GRAD_TRAH.inp │ ├── H2O_UHF-DFT_GRAD_TRAH.json │ ├── h2o_rohf_mrsf-t_6-31g_prop.inp │ └── h2o_rohf_mrsf-t_6-31g_prop.json ├── XAS │ ├── MRSF │ │ ├── HCN_MRSF.inp │ │ └── HCN_MRSF.json │ ├── README │ └── delta-CHP-MRSF │ │ ├── HCN_CHP-MRSF.inp │ │ ├── HCN_CHP-MRSF.json │ │ ├── HCN_CHP-MRSF_v2.inp │ │ ├── HCN_CHP-MRSF_v2.json │ │ ├── HCN_DFT.inp │ │ └── HCN_DFT.json └── other │ ├── h2o-2_rhf_cc-pvtz_hf.inp │ ├── h2o-2_rhf_cc-pvtz_hf.json │ ├── h2o-2_rohf_cc-pvtz_hf.inp │ ├── h2o-2_rohf_cc-pvtz_hf.json │ ├── h2o-2_uhf-s_cc-pvtz_hf.inp │ ├── h2o-2_uhf-s_cc-pvtz_hf.json │ ├── h2o_nacme_rohf_mrsf-s_6-31g_bhhlyp.inp │ ├── h2o_nacme_rohf_mrsf-s_6-31g_bhhlyp.json │ ├── h2o_rhf_6-31g_b3lypv5.inp │ ├── h2o_rhf_6-31g_b3lypv5.json │ ├── h2o_rhf_6-31g_bhhlyp.inp │ ├── h2o_rhf_6-31g_bhhlyp.json │ ├── h2o_rhf_6-31g_cam-b3lyp.inp │ ├── h2o_rhf_6-31g_cam-b3lyp.json │ ├── h2o_rhf_6-31g_hf.inp │ ├── h2o_rhf_6-31g_hf.json │ ├── h2o_rhf_6-31g_m06-2x.inp │ ├── h2o_rhf_6-31g_m06-2x.json │ ├── h2o_rhf_6-31g_pbe.inp │ ├── h2o_rhf_6-31g_pbe.json │ ├── h2o_rhf_6-31g_slater.inp │ ├── h2o_rhf_6-31g_slater.json │ ├── h2o_rhf_cc-pvtz_b3lypv5.inp │ ├── h2o_rhf_cc-pvtz_b3lypv5.json │ ├── h2o_rhf_rpa-s_6-31g_b3lypv5.inp │ ├── h2o_rhf_rpa-s_6-31g_b3lypv5.json │ ├── h2o_rhf_rpa-s_6-31g_bhhlyp.inp │ ├── h2o_rhf_rpa-s_6-31g_bhhlyp.json │ ├── h2o_rhf_rpa-s_6-31g_cam-b3lyp.inp │ ├── h2o_rhf_rpa-s_6-31g_cam-b3lyp.json │ ├── h2o_rhf_rpa-s_6-31g_hf.inp │ ├── h2o_rhf_rpa-s_6-31g_hf.json │ ├── h2o_rhf_rpa-s_6-31g_m06-2x.inp │ ├── h2o_rhf_rpa-s_6-31g_m06-2x.json │ ├── h2o_rhf_rpa-s_6-31g_pbe.inp │ ├── h2o_rhf_rpa-s_6-31g_pbe.json │ ├── h2o_rhf_rpa-s_6-31g_slater.inp │ ├── h2o_rhf_rpa-s_6-31g_slater.json │ ├── h2o_rhf_rpa-t_6-31g_b3lypv5.inp │ ├── h2o_rhf_rpa-t_6-31g_b3lypv5.json │ ├── h2o_rhf_rpa-t_6-31g_bhhlyp.inp │ ├── h2o_rhf_rpa-t_6-31g_bhhlyp.json │ ├── h2o_rhf_rpa-t_6-31g_cam-b3lyp.inp │ ├── h2o_rhf_rpa-t_6-31g_cam-b3lyp.json │ ├── h2o_rhf_rpa-t_6-31g_hf.inp │ ├── h2o_rhf_rpa-t_6-31g_hf.json │ ├── h2o_rhf_rpa-t_6-31g_m06-2x.inp │ ├── h2o_rhf_rpa-t_6-31g_m06-2x.json │ ├── h2o_rhf_rpa-t_6-31g_pbe.inp │ ├── h2o_rhf_rpa-t_6-31g_pbe.json │ ├── h2o_rhf_rpa-t_6-31g_slater.inp │ ├── h2o_rhf_rpa-t_6-31g_slater.json │ ├── h2o_rhf_tda-s_6-31g_b3lypv5.inp │ ├── h2o_rhf_tda-s_6-31g_b3lypv5.json │ ├── h2o_rhf_tda-s_6-31g_bhhlyp.inp │ ├── h2o_rhf_tda-s_6-31g_bhhlyp.json │ ├── h2o_rhf_tda-s_6-31g_cam-b3lyp.inp │ ├── h2o_rhf_tda-s_6-31g_cam-b3lyp.json │ ├── h2o_rhf_tda-s_6-31g_hf.inp │ ├── h2o_rhf_tda-s_6-31g_hf.json │ ├── h2o_rhf_tda-s_6-31g_m06-2x.inp │ ├── h2o_rhf_tda-s_6-31g_m06-2x.json │ ├── h2o_rhf_tda-s_6-31g_pbe.inp │ ├── h2o_rhf_tda-s_6-31g_pbe.json │ ├── h2o_rhf_tda-s_6-31g_slater.inp │ ├── h2o_rhf_tda-s_6-31g_slater.json │ ├── h2o_rhf_tda-t_6-31g_b3lypv5.inp │ ├── h2o_rhf_tda-t_6-31g_b3lypv5.json │ ├── h2o_rhf_tda-t_6-31g_bhhlyp.inp │ ├── h2o_rhf_tda-t_6-31g_bhhlyp.json │ ├── h2o_rhf_tda-t_6-31g_cam-b3lyp.inp │ ├── h2o_rhf_tda-t_6-31g_cam-b3lyp.json │ ├── h2o_rhf_tda-t_6-31g_hf.inp │ ├── h2o_rhf_tda-t_6-31g_hf.json │ ├── h2o_rhf_tda-t_6-31g_m06-2x.inp │ ├── h2o_rhf_tda-t_6-31g_m06-2x.json │ ├── h2o_rhf_tda-t_6-31g_pbe.inp │ ├── h2o_rhf_tda-t_6-31g_pbe.json │ ├── h2o_rhf_tda-t_6-31g_slater.inp │ ├── h2o_rhf_tda-t_6-31g_slater.json │ ├── h2o_rohf-dft_energy_init_scf.inp │ ├── h2o_rohf-dft_energy_init_scf.json │ ├── h2o_rohf-dft_energy_init_scf_basis_library.inp │ ├── h2o_rohf-dft_energy_init_scf_basis_library.json │ ├── h2o_rohf_6-31g_b3lypv5.inp │ ├── h2o_rohf_6-31g_b3lypv5.json │ ├── h2o_rohf_6-31g_bhhlyp.inp │ ├── h2o_rohf_6-31g_bhhlyp.json │ ├── h2o_rohf_6-31g_cam-b3lyp.inp │ ├── h2o_rohf_6-31g_cam-b3lyp.json │ ├── h2o_rohf_6-31g_hf.inp │ ├── h2o_rohf_6-31g_hf.json │ ├── h2o_rohf_6-31g_m06-2x.inp │ ├── h2o_rohf_6-31g_m06-2x.json │ ├── h2o_rohf_6-31g_pbe.inp │ ├── h2o_rohf_6-31g_pbe.json │ ├── h2o_rohf_6-31g_slater.inp │ ├── h2o_rohf_6-31g_slater.json │ ├── h2o_rohf_cc-pvtz_b3lypv5.inp │ ├── h2o_rohf_cc-pvtz_b3lypv5.json │ ├── h2o_rohf_mrsf-q_6-31g_b3lypv5.inp │ ├── h2o_rohf_mrsf-q_6-31g_b3lypv5.json │ ├── h2o_rohf_mrsf-q_6-31g_bhhlyp.inp │ ├── h2o_rohf_mrsf-q_6-31g_bhhlyp.json │ ├── h2o_rohf_mrsf-q_6-31g_cam-b3lyp.inp │ ├── h2o_rohf_mrsf-q_6-31g_cam-b3lyp.json │ ├── h2o_rohf_mrsf-q_6-31g_dt-bhhlyp.inp │ ├── h2o_rohf_mrsf-q_6-31g_dt-bhhlyp.json │ ├── h2o_rohf_mrsf-q_6-31g_dt-vee.inp │ ├── h2o_rohf_mrsf-q_6-31g_dt-vee.json │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-aee.inp │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-aee.json │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-b3lyp.inp │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-b3lyp.json │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-stg.inp │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-stg.json │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-tune.inp │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-tune.json │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-vaee.inp │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-vaee.json │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-vee.inp │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-vee.json │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-xi.inp │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-xi.json │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-xiv.inp │ ├── h2o_rohf_mrsf-q_6-31g_dtcam-xiv.json │ ├── h2o_rohf_mrsf-q_6-31g_hf.inp │ ├── h2o_rohf_mrsf-q_6-31g_hf.json │ ├── h2o_rohf_mrsf-q_6-31g_m06-2x.inp │ ├── h2o_rohf_mrsf-q_6-31g_m06-2x.json │ ├── h2o_rohf_mrsf-q_6-31g_pbe.inp │ ├── h2o_rohf_mrsf-q_6-31g_pbe.json │ ├── h2o_rohf_mrsf-q_6-31g_slater.inp │ ├── h2o_rohf_mrsf-q_6-31g_slater.json │ ├── h2o_rohf_mrsf-s_6-31g_b3lypv5.inp │ ├── h2o_rohf_mrsf-s_6-31g_b3lypv5.json │ ├── h2o_rohf_mrsf-s_6-31g_bhhlyp-spc-coco.inp │ ├── h2o_rohf_mrsf-s_6-31g_bhhlyp-spc-coco.json │ ├── h2o_rohf_mrsf-s_6-31g_bhhlyp-spc-coov.inp │ ├── h2o_rohf_mrsf-s_6-31g_bhhlyp-spc-coov.json │ ├── h2o_rohf_mrsf-s_6-31g_bhhlyp-spc-ovov.inp │ ├── h2o_rohf_mrsf-s_6-31g_bhhlyp-spc-ovov.json │ ├── h2o_rohf_mrsf-s_6-31g_bhhlyp.inp │ ├── h2o_rohf_mrsf-s_6-31g_bhhlyp.json │ ├── h2o_rohf_mrsf-s_6-31g_cam-b3lyp.inp │ ├── h2o_rohf_mrsf-s_6-31g_cam-b3lyp.json │ ├── h2o_rohf_mrsf-s_6-31g_dt-bhhlyp-spc.inp │ ├── h2o_rohf_mrsf-s_6-31g_dt-bhhlyp-spc.json │ ├── h2o_rohf_mrsf-s_6-31g_dt-bhhlyp.inp │ ├── h2o_rohf_mrsf-s_6-31g_dt-bhhlyp.json │ ├── h2o_rohf_mrsf-s_6-31g_dt-vee.inp │ ├── h2o_rohf_mrsf-s_6-31g_dt-vee.json │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-aee.inp │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-aee.json │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-b3lyp.inp │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-b3lyp.json │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-stg.inp │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-stg.json │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-tune.inp │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-tune.json │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-vaee.inp │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-vaee.json │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-vee.inp │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-vee.json │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-xi.inp │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-xi.json │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-xiv.inp │ ├── h2o_rohf_mrsf-s_6-31g_dtcam-xiv.json │ ├── h2o_rohf_mrsf-s_6-31g_hf.inp │ ├── h2o_rohf_mrsf-s_6-31g_hf.json │ ├── h2o_rohf_mrsf-s_6-31g_m06-2x.inp │ ├── h2o_rohf_mrsf-s_6-31g_m06-2x.json │ ├── h2o_rohf_mrsf-s_6-31g_pbe.inp │ ├── h2o_rohf_mrsf-s_6-31g_pbe.json │ ├── h2o_rohf_mrsf-s_6-31g_prop.inp │ ├── h2o_rohf_mrsf-s_6-31g_prop.json │ ├── h2o_rohf_mrsf-s_6-31g_slater.inp │ ├── h2o_rohf_mrsf-s_6-31g_slater.json │ ├── h2o_rohf_mrsf-t_6-31g_b3lypv5.inp │ ├── h2o_rohf_mrsf-t_6-31g_b3lypv5.json │ ├── h2o_rohf_mrsf-t_6-31g_bhhlyp.inp │ ├── h2o_rohf_mrsf-t_6-31g_bhhlyp.json │ ├── h2o_rohf_mrsf-t_6-31g_cam-b3lyp.inp │ ├── h2o_rohf_mrsf-t_6-31g_cam-b3lyp.json │ ├── h2o_rohf_mrsf-t_6-31g_dt-bhhlyp-spc.inp │ ├── h2o_rohf_mrsf-t_6-31g_dt-bhhlyp-spc.json │ ├── h2o_rohf_mrsf-t_6-31g_dt-bhhlyp.inp │ ├── h2o_rohf_mrsf-t_6-31g_dt-bhhlyp.json │ ├── h2o_rohf_mrsf-t_6-31g_dt-vee.inp │ ├── h2o_rohf_mrsf-t_6-31g_dt-vee.json │ ├── h2o_rohf_mrsf-t_6-31g_dtcam-b3lyp.inp │ ├── h2o_rohf_mrsf-t_6-31g_dtcam-b3lyp.json │ ├── h2o_rohf_mrsf-t_6-31g_hf.inp │ ├── h2o_rohf_mrsf-t_6-31g_hf.json │ ├── h2o_rohf_mrsf-t_6-31g_m06-2x.inp │ ├── h2o_rohf_mrsf-t_6-31g_m06-2x.json │ ├── h2o_rohf_mrsf-t_6-31g_pbe.inp │ ├── h2o_rohf_mrsf-t_6-31g_pbe.json │ ├── h2o_rohf_mrsf-t_6-31g_slater.inp │ ├── h2o_rohf_mrsf-t_6-31g_slater.json │ ├── h2o_rohf_mrsf-t_6-31g_stg1x.inp │ ├── h2o_rohf_mrsf-t_6-31g_stg1x.json │ ├── h2o_rohf_sf_6-31g_b3lypv5.inp │ ├── h2o_rohf_sf_6-31g_b3lypv5.json │ ├── h2o_rohf_sf_6-31g_bhhlyp.inp │ ├── h2o_rohf_sf_6-31g_bhhlyp.json │ ├── h2o_rohf_sf_6-31g_cam-b3lyp.inp │ ├── h2o_rohf_sf_6-31g_cam-b3lyp.json │ ├── h2o_rohf_sf_6-31g_dt-bhhlyp.inp │ ├── h2o_rohf_sf_6-31g_dt-bhhlyp.json │ ├── h2o_rohf_sf_6-31g_dtcam-b3lyp.inp │ ├── h2o_rohf_sf_6-31g_dtcam-b3lyp.json │ ├── h2o_rohf_sf_6-31g_hf.inp │ ├── h2o_rohf_sf_6-31g_hf.json │ ├── h2o_rohf_sf_6-31g_m06-2x.inp │ ├── h2o_rohf_sf_6-31g_m06-2x.json │ ├── h2o_rohf_sf_6-31g_pbe.inp │ ├── h2o_rohf_sf_6-31g_pbe.json │ ├── h2o_rohf_sf_6-31g_slater.inp │ ├── h2o_rohf_sf_6-31g_slater.json │ ├── h2o_uhf-s_6-31g_b3lypv5.inp │ ├── h2o_uhf-s_6-31g_b3lypv5.json │ ├── h2o_uhf-s_6-31g_bhhlyp.inp │ ├── h2o_uhf-s_6-31g_bhhlyp.json │ ├── h2o_uhf-s_6-31g_cam-b3lyp.inp │ ├── h2o_uhf-s_6-31g_cam-b3lyp.json │ ├── h2o_uhf-s_6-31g_hf.inp │ ├── h2o_uhf-s_6-31g_hf.json │ ├── h2o_uhf-s_6-31g_m06-2x.inp │ ├── h2o_uhf-s_6-31g_m06-2x.json │ ├── h2o_uhf-s_6-31g_pbe.inp │ ├── h2o_uhf-s_6-31g_pbe.json │ ├── h2o_uhf-s_6-31g_slater.inp │ ├── h2o_uhf-s_6-31g_slater.json │ ├── h2o_uhf-s_cc-pvtz_b3lypv5.inp │ ├── h2o_uhf-s_cc-pvtz_b3lypv5.json │ ├── h2o_uhf-t_6-31g_b3lypv5.inp │ ├── h2o_uhf-t_6-31g_b3lypv5.json │ ├── h2o_uhf-t_6-31g_bhhlyp.inp │ ├── h2o_uhf-t_6-31g_bhhlyp.json │ ├── h2o_uhf-t_6-31g_cam-b3lyp.inp │ ├── h2o_uhf-t_6-31g_cam-b3lyp.json │ ├── h2o_uhf-t_6-31g_hf.inp │ ├── h2o_uhf-t_6-31g_hf.json │ ├── h2o_uhf-t_6-31g_m06-2x.inp │ ├── h2o_uhf-t_6-31g_m06-2x.json │ ├── h2o_uhf-t_6-31g_pbe.inp │ ├── h2o_uhf-t_6-31g_pbe.json │ ├── h2o_uhf-t_6-31g_slater.inp │ └── h2o_uhf-t_6-31g_slater.json ├── external └── CMakeLists.txt ├── include └── oqp.h ├── pyoqp ├── CMakeLists.txt ├── README.md ├── oqp │ ├── __init__.py │ ├── library │ │ ├── __init__.py │ │ ├── external.py │ │ ├── frequency.py │ │ ├── guess.py │ │ ├── ints_1e.py │ │ ├── libdlfind.py │ │ ├── libscipy.py │ │ ├── project_basis.py │ │ ├── runfunc.py │ │ ├── set_basis.py │ │ └── single_point.py │ ├── molden │ │ ├── __init__.py │ │ ├── moldenreader.py │ │ └── moldenwriter.py │ ├── molecule │ │ ├── __init__.py │ │ ├── molecule.py │ │ └── oqpdata.py │ ├── openqp.py │ ├── periodic_table │ │ └── __init__.py │ ├── pyoqp.py │ └── utils │ │ ├── __init__.py │ │ ├── constants.py │ │ ├── file_utils.py │ │ ├── input_checker.py │ │ ├── input_parser.py │ │ ├── kword_map.py │ │ ├── matrix.py │ │ ├── mpi_utils.py │ │ ├── oqp_tester.py │ │ └── qmmm.py ├── oqp_cffi_build.py ├── patch.sh ├── requirements.txt └── setup.py ├── source ├── CMakeLists.txt ├── atomic_structure.F90 ├── base64.F90 ├── basis_api.F90 ├── basis_library.F90 ├── basis_tools.F90 ├── bragg_slater.F90 ├── c_interop.F90 ├── cbase64.c ├── constants.F90 ├── dftlib │ ├── CMakeLists.txt │ ├── dft.F90 │ ├── dft_fuzzycell.F90 │ ├── dft_gridint.F90 │ ├── dft_gridint_energy.F90 │ ├── dft_gridint_fxc.F90 │ ├── dft_gridint_grad.F90 │ ├── dft_gridint_gxc.F90 │ ├── dft_gridint_tdxc_grad.F90 │ ├── dft_molgrid.F90 │ ├── dft_partfunc.F90 │ ├── dft_xc_libxc.F90 │ ├── dft_xclib.F90 │ ├── functionals.F90 │ ├── grid_storage.F90 │ ├── libxc.F90 │ └── radial_grid_types.F90 ├── ecp.F90 ├── ecpint.F90 ├── elements.F90 ├── guess.F90 ├── huckel.F90 ├── huckel_lut.F90 ├── integrals │ ├── CMakeLists.txt │ ├── boys.F90 │ ├── boys_lut.F90 │ ├── grd1.F90 │ ├── grd2.F90 │ ├── grd2_rys.F90 │ ├── int1.F90 │ ├── int2.F90 │ ├── int2_pairs.F90 │ ├── int_libint.F90 │ ├── int_rotaxis.F90 │ ├── int_rys.F90 │ ├── libint_f.F90 │ ├── mod_1e_primitives.F90 │ ├── mod_gauss_hermite.F90 │ ├── mod_shell_tools.F90 │ ├── rys.F90 │ └── rys_lut.F90 ├── io │ ├── CMakeLists.txt │ ├── constants_io.F90 │ ├── errcode.F90 │ ├── logger.F90 │ └── messages.F90 ├── lebedev.F90 ├── mathlib │ ├── CMakeLists.txt │ ├── blas_wrap.F90 │ ├── eigen.F90 │ ├── lapack_wrap.F90 │ ├── mathlib.F90 │ ├── mathlib_types.F90 │ └── oqp_linalg.F90 ├── modules │ ├── CMakeLists.txt │ ├── apply_basis.F90 │ ├── basis_projection.F90 │ ├── electric_moments.F90 │ ├── get_basis_overlap.F90 │ ├── get_states_overlap.F90 │ ├── guess_hcore.F90 │ ├── guess_huckel.F90 │ ├── guess_json.F90 │ ├── hf_energy.f90 │ ├── hf_gradient.F90 │ ├── int1e.F90 │ ├── oqp_banner.F90 │ ├── population_analysis.F90 │ ├── resp.F90 │ ├── tdhf_energy.F90 │ ├── tdhf_gradient.F90 │ ├── tdhf_mrsf_energy.F90 │ ├── tdhf_mrsf_gradient.F90 │ ├── tdhf_mrsf_z_vector.F90 │ ├── tdhf_sf_energy.F90 │ ├── tdhf_sf_gradient.F90 │ ├── tdhf_sf_z_vector.F90 │ └── tdhf_z_vector.F90 ├── nlopt.F90 ├── otr_interface.F90 ├── parallel.F90 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