├── docs ├── .nojekyll ├── source │ ├── _static │ │ └── .gitkeep │ ├── modules.rst │ ├── pyresponse.data.rst │ ├── contents.rst │ └── pyresponse.dalton.rst └── .gitignore ├── pymolresponse ├── py.typed ├── tests │ └── __init__.py ├── properties │ └── __init__.py ├── interfaces │ ├── dalton │ │ └── __init__.py │ ├── psi4 │ │ └── __init__.py │ └── pyscf │ │ ├── __init__.py │ │ └── utils.py ├── data │ ├── reference │ │ ├── r_lih_hf_sto-3g │ │ │ ├── occupations │ │ │ ├── DALTON_scratch_eric │ │ │ │ └── dalton_e2_rpa_12466 │ │ │ │ │ ├── RSPVEC │ │ │ │ │ ├── RSP_BVEC │ │ │ │ │ ├── RSP_DIAG │ │ │ │ │ ├── RSP_SVEC │ │ │ │ │ ├── DALTON.PROP │ │ │ │ │ ├── midasifc.prop │ │ │ │ │ ├── LUINDF │ │ │ │ │ ├── SIRIFC │ │ │ │ │ ├── AOONEINT │ │ │ │ │ ├── AOPROPER │ │ │ │ │ ├── AOTWOINT │ │ │ │ │ ├── MODRCINT │ │ │ │ │ ├── MOTWOINT │ │ │ │ │ ├── SIRIUS.RST │ │ │ │ │ ├── DALTON.STAT │ │ │ │ │ ├── midasifc.cartrot │ │ │ │ │ ├── molden_MOS.tmp │ │ │ │ │ └── AMFI_SYMINFO.TXT │ │ │ ├── dalton_response_rpa_triplet │ │ │ │ ├── RSPRST.E2C │ │ │ │ ├── HSOGRAD │ │ │ │ ├── LUINDF │ │ │ │ ├── RSPVEC │ │ │ │ ├── SIRIFC │ │ │ │ ├── AO2SOINT │ │ │ │ ├── AOONEINT │ │ │ │ ├── AOPROPER │ │ │ │ ├── AOTWOINT │ │ │ │ ├── MODRCINT │ │ │ │ ├── MOTWOINT │ │ │ │ ├── SIRIUS.RST │ │ │ │ ├── ABACUS.RESTART │ │ │ │ ├── midasifc.cartrot │ │ │ │ ├── AMFI_SYMINFO.TXT │ │ │ │ ├── DALTON.STAT │ │ │ │ └── DALTON.MOL │ │ │ ├── dalton_response_tda_triplet │ │ │ │ ├── RSPRST.E2C │ │ │ │ ├── HSOGRAD │ │ │ │ ├── LUINDF │ │ │ │ ├── RSPVEC │ │ │ │ ├── SIRIFC │ │ │ │ ├── AO2SOINT │ │ │ │ ├── AOONEINT │ │ │ │ ├── AOPROPER │ │ │ │ ├── AOTWOINT │ │ │ │ ├── MODRCINT │ │ │ │ ├── MOTWOINT │ │ │ │ ├── SIRIUS.RST │ │ │ │ ├── ABACUS.RESTART │ │ │ │ ├── midasifc.cartrot │ │ │ │ ├── AMFI_SYMINFO.TXT │ │ │ │ ├── DALTON.STAT │ │ │ │ └── DALTON.MOL │ │ │ ├── dalton_response_rpa_singlet │ │ │ │ ├── RSPRST.E2C │ │ │ │ ├── HSOGRAD │ │ │ │ ├── LUINDF │ │ │ │ ├── RSPVEC │ │ │ │ ├── SIRIFC │ │ │ │ ├── AO2SOINT │ │ │ │ ├── AOONEINT │ │ │ │ ├── AOPROPER │ │ │ │ ├── AOTWOINT │ │ │ │ ├── MODRCINT │ │ │ │ ├── MOTWOINT │ │ │ │ ├── SIRIUS.RST │ │ │ │ ├── ABACUS.RESTART │ │ │ │ ├── midasifc.cartrot │ │ │ │ ├── AMFI_SYMINFO.TXT │ │ │ │ ├── DALTON.STAT │ │ │ │ └── DALTON.MOL │ │ │ ├── dalton_response_tda_singlet │ │ │ │ ├── RSPRST.E2C │ │ │ │ ├── HSOGRAD │ │ │ │ ├── LUINDF │ │ │ │ ├── RSPVEC │ │ │ │ ├── SIRIFC │ │ │ │ ├── AO2SOINT │ │ │ │ ├── AOONEINT │ │ │ │ ├── AOPROPER │ │ │ │ ├── AOTWOINT │ │ │ │ ├── MODRCINT │ │ │ │ ├── MOTWOINT │ │ │ │ ├── SIRIUS.RST │ │ │ │ ├── ABACUS.RESTART │ │ │ │ ├── midasifc.cartrot │ │ │ │ ├── AMFI_SYMINFO.TXT │ │ │ │ ├── DALTON.STAT │ │ │ │ └── DALTON.MOL │ │ │ ├── moene │ │ │ └── dalton_e2_rpa.dal │ │ ├── u_lih_cation_hf_sto-3g │ │ │ ├── occupations │ │ │ ├── dalton_response_rpa_singlet │ │ │ │ ├── RSPRST.E2C │ │ │ │ ├── HSOGRAD │ │ │ │ ├── LUINDF │ │ │ │ ├── RSPVEC │ │ │ │ ├── SIRIFC │ │ │ │ ├── AO2SOINT │ │ │ │ ├── AOONEINT │ │ │ │ ├── AOPROPER │ │ │ │ ├── AOTWOINT │ │ │ │ ├── MODRCINT │ │ │ │ ├── MOTWOINT │ │ │ │ ├── SIRIUS.RST │ │ │ │ ├── ABACUS.RESTART │ │ │ │ ├── midasifc.cartrot │ │ │ │ ├── AMFI_SYMINFO.TXT │ │ │ │ ├── DALTON.STAT │ │ │ │ └── DALTON.MOL │ │ │ ├── dalton_response_rpa_triplet │ │ │ │ ├── RSPRST.E2C │ │ │ │ ├── HSOGRAD │ │ │ │ ├── LUINDF │ │ │ │ ├── RSPVEC │ │ │ │ ├── SIRIFC │ │ │ │ ├── AO2SOINT │ │ │ │ ├── AOONEINT │ │ │ │ ├── AOPROPER │ │ │ │ ├── AOTWOINT │ │ │ │ ├── MODRCINT │ │ │ │ ├── MOTWOINT │ │ │ │ ├── SIRIUS.RST │ │ │ │ ├── ABACUS.RESTART │ │ │ │ ├── midasifc.cartrot │ │ │ │ ├── AMFI_SYMINFO.TXT │ │ │ │ ├── DALTON.STAT │ │ │ │ └── DALTON.MOL │ │ │ ├── dalton_response_tda_singlet │ │ │ │ ├── RSPRST.E2C │ │ │ │ ├── HSOGRAD │ │ │ │ ├── LUINDF │ │ │ │ ├── RSPVEC │ │ │ │ ├── SIRIFC │ │ │ │ ├── AO2SOINT │ │ │ │ ├── AOONEINT │ │ │ │ ├── AOPROPER │ │ │ │ ├── AOTWOINT │ │ │ │ ├── MODRCINT │ │ │ │ ├── MOTWOINT │ │ │ │ ├── SIRIUS.RST │ │ │ │ ├── ABACUS.RESTART │ │ │ │ ├── midasifc.cartrot │ │ │ │ ├── AMFI_SYMINFO.TXT │ │ │ │ ├── DALTON.STAT │ │ │ │ └── DALTON.MOL │ │ │ ├── dalton_response_tda_triplet │ │ │ │ ├── RSPRST.E2C │ │ │ │ ├── HSOGRAD │ │ │ │ ├── LUINDF │ │ │ │ ├── RSPVEC │ │ │ │ ├── SIRIFC │ │ │ │ ├── AO2SOINT │ │ │ │ ├── AOONEINT │ │ │ │ ├── AOPROPER │ │ │ │ ├── AOTWOINT │ │ │ │ ├── MODRCINT │ │ │ │ ├── MOTWOINT │ │ │ │ ├── SIRIUS.RST │ │ │ │ ├── ABACUS.RESTART │ │ │ │ ├── midasifc.cartrot │ │ │ │ ├── AMFI_SYMINFO.TXT │ │ │ │ ├── DALTON.STAT │ │ │ │ └── DALTON.MOL │ │ │ └── moene │ │ ├── C.npz │ │ ├── F_MO.npz │ │ ├── TEI_MO.npz │ │ ├── psi4numpy │ │ │ └── water │ │ │ │ ├── F.npy │ │ │ │ ├── G.npy │ │ │ │ ├── B_0_X.npy │ │ │ │ ├── B_0_Y.npy │ │ │ │ ├── B_0_Z.npy │ │ │ │ ├── B_1_X.npy │ │ │ │ ├── B_1_Y.npy │ │ │ │ ├── B_1_Z.npy │ │ │ │ ├── B_2_X.npy │ │ │ │ ├── B_2_Y.npy │ │ │ │ ├── B_2_Z.npy │ │ │ │ ├── Hes_J.npy │ │ │ │ ├── Hes_K.npy │ │ │ │ ├── Hes_R.npy │ │ │ │ ├── S0_X.npy │ │ │ │ ├── S0_Y.npy │ │ │ │ ├── S0_Z.npy │ │ │ │ ├── S1_X.npy │ │ │ │ ├── S1_Y.npy │ │ │ │ ├── S1_Z.npy │ │ │ │ ├── S2_X.npy │ │ │ │ ├── S2_Y.npy │ │ │ │ ├── S2_Z.npy │ │ │ │ ├── T0_X.npy │ │ │ │ ├── T0_Y.npy │ │ │ │ ├── T0_Z.npy │ │ │ │ ├── T1_X.npy │ │ │ │ ├── T1_Y.npy │ │ │ │ ├── T1_Z.npy │ │ │ │ ├── T2_X.npy │ │ │ │ ├── T2_Y.npy │ │ │ │ ├── T2_Z.npy │ │ │ │ ├── TEI0_X.npy │ │ │ │ ├── TEI0_Y.npy │ │ │ │ ├── TEI0_Z.npy │ │ │ │ ├── TEI1_X.npy │ │ │ │ ├── TEI1_Y.npy │ │ │ │ ├── TEI1_Z.npy │ │ │ │ ├── TEI2_X.npy │ │ │ │ ├── TEI2_Y.npy │ │ │ │ ├── TEI2_Z.npy │ │ │ │ ├── U_0_X.npy │ │ │ │ ├── U_0_Y.npy │ │ │ │ ├── U_0_Z.npy │ │ │ │ ├── U_1_X.npy │ │ │ │ ├── U_1_Y.npy │ │ │ │ ├── U_1_Z.npy │ │ │ │ ├── U_2_X.npy │ │ │ │ ├── U_2_Y.npy │ │ │ │ ├── U_2_Z.npy │ │ │ │ ├── V0_X.npy │ │ │ │ ├── V0_Y.npy │ │ │ │ ├── V0_Z.npy │ │ │ │ ├── V1_X.npy │ │ │ │ ├── V1_Y.npy │ │ │ │ ├── V1_Z.npy │ │ │ │ ├── V2_X.npy │ │ │ │ ├── V2_Y.npy │ │ │ │ ├── V2_Z.npy │ │ │ │ ├── S00_X_X.npy │ │ │ │ ├── S00_X_Y.npy │ │ │ │ ├── S00_X_Z.npy │ │ │ │ ├── S00_Y_X.npy │ │ │ │ ├── S00_Y_Y.npy │ │ │ │ ├── S00_Y_Z.npy │ │ │ │ ├── S00_Z_X.npy │ │ │ │ ├── S00_Z_Y.npy │ │ │ │ ├── S00_Z_Z.npy │ │ │ │ ├── S10_X_X.npy │ │ │ │ ├── S10_X_Y.npy │ │ │ │ ├── S10_X_Z.npy │ │ │ │ ├── S10_Y_X.npy │ │ │ │ ├── S10_Y_Y.npy │ │ │ │ ├── S10_Y_Z.npy │ │ │ │ ├── S10_Z_X.npy │ │ │ │ ├── S10_Z_Y.npy │ │ │ │ ├── S10_Z_Z.npy │ │ │ │ ├── S11_X_X.npy │ │ │ │ ├── S11_X_Y.npy │ │ │ │ ├── S11_X_Z.npy │ │ │ │ ├── S11_Y_X.npy │ │ │ │ ├── S11_Y_Y.npy │ │ │ │ ├── S11_Y_Z.npy │ │ │ │ ├── S11_Z_X.npy │ │ │ │ ├── S11_Z_Y.npy │ │ │ │ ├── S11_Z_Z.npy │ │ │ │ ├── S20_X_X.npy │ │ │ │ ├── S20_X_Y.npy │ │ │ │ ├── S20_X_Z.npy │ │ │ │ ├── S20_Y_X.npy │ │ │ │ ├── S20_Y_Y.npy │ │ │ │ ├── S20_Y_Z.npy │ │ │ │ ├── S20_Z_X.npy │ │ │ │ ├── S20_Z_Y.npy │ │ │ │ ├── S20_Z_Z.npy │ │ │ │ ├── S21_X_X.npy │ │ │ │ ├── S21_X_Y.npy │ │ │ │ ├── S21_X_Z.npy │ │ │ │ ├── S21_Y_X.npy │ │ │ │ ├── S21_Y_Y.npy │ │ │ │ ├── S21_Y_Z.npy │ │ │ │ ├── S21_Z_X.npy │ │ │ │ ├── S21_Z_Y.npy │ │ │ │ ├── S21_Z_Z.npy │ │ │ │ ├── S22_X_X.npy │ │ │ │ ├── S22_X_Y.npy │ │ │ │ ├── S22_X_Z.npy │ │ │ │ ├── S22_Y_X.npy │ │ │ │ ├── S22_Y_Y.npy │ │ │ │ ├── S22_Y_Z.npy │ │ │ │ ├── S22_Z_X.npy │ │ │ │ ├── S22_Z_Y.npy │ │ │ │ ├── S22_Z_Z.npy │ │ │ │ ├── T00_X_X.npy │ │ │ │ ├── T00_X_Y.npy │ │ │ │ ├── T00_X_Z.npy │ │ │ │ ├── T00_Y_X.npy │ │ │ │ ├── T00_Y_Y.npy │ │ │ │ ├── T00_Y_Z.npy │ │ │ │ ├── T00_Z_X.npy │ │ │ │ ├── T00_Z_Y.npy │ │ │ │ ├── T00_Z_Z.npy │ │ │ │ ├── T10_X_X.npy │ │ │ │ ├── T10_X_Y.npy │ │ │ │ ├── T10_X_Z.npy │ │ │ │ ├── T10_Y_X.npy │ │ │ │ ├── T10_Y_Y.npy │ │ │ │ ├── T10_Y_Z.npy │ │ │ │ ├── T10_Z_X.npy │ │ │ │ ├── T10_Z_Y.npy │ │ │ │ ├── T10_Z_Z.npy │ │ │ │ ├── T11_X_X.npy │ │ │ │ ├── T11_X_Y.npy │ │ │ │ ├── T11_X_Z.npy │ │ │ │ ├── T11_Y_X.npy │ │ │ │ ├── T11_Y_Y.npy │ │ │ │ ├── T11_Y_Z.npy │ │ │ │ ├── T11_Z_X.npy │ │ │ │ ├── T11_Z_Y.npy │ │ │ │ ├── T11_Z_Z.npy │ │ │ │ ├── T20_X_X.npy │ │ │ │ ├── T20_X_Y.npy │ │ │ │ ├── T20_X_Z.npy │ │ │ │ ├── T20_Y_X.npy │ │ │ │ ├── T20_Y_Y.npy │ │ │ │ ├── T20_Y_Z.npy │ │ │ │ ├── T20_Z_X.npy │ │ │ │ ├── T20_Z_Y.npy │ │ │ │ ├── T20_Z_Z.npy │ │ │ │ ├── T21_X_X.npy │ │ │ │ ├── T21_X_Y.npy │ │ │ │ ├── T21_X_Z.npy │ │ │ │ ├── T21_Y_X.npy │ │ │ │ ├── T21_Y_Y.npy │ │ │ │ ├── T21_Y_Z.npy │ │ │ │ ├── T21_Z_X.npy │ │ │ │ ├── T21_Z_Y.npy │ │ │ │ ├── T21_Z_Z.npy │ │ │ │ ├── T22_X_X.npy │ │ │ │ ├── T22_X_Y.npy │ │ │ │ ├── T22_X_Z.npy │ │ │ │ ├── T22_Y_X.npy │ │ │ │ ├── T22_Y_Y.npy │ │ │ │ ├── T22_Y_Z.npy │ │ │ │ ├── T22_Z_X.npy │ │ │ │ ├── T22_Z_Y.npy │ │ │ │ ├── T22_Z_Z.npy │ │ │ │ ├── V00_X_X.npy │ │ │ │ ├── V00_X_Y.npy │ │ │ │ ├── V00_X_Z.npy │ │ │ │ ├── V00_Y_X.npy │ │ │ │ ├── V00_Y_Y.npy │ │ │ │ ├── V00_Y_Z.npy │ │ │ │ ├── V00_Z_X.npy │ │ │ │ ├── V00_Z_Y.npy │ │ │ │ ├── V00_Z_Z.npy │ │ │ │ ├── V10_X_X.npy │ │ │ │ ├── V10_X_Y.npy │ │ │ │ ├── V10_X_Z.npy │ │ │ │ ├── V10_Y_X.npy │ │ │ │ ├── V10_Y_Y.npy │ │ │ │ ├── V10_Y_Z.npy │ │ │ │ ├── V10_Z_X.npy │ │ │ │ ├── V10_Z_Y.npy │ │ │ │ ├── V10_Z_Z.npy │ │ │ │ ├── V11_X_X.npy │ │ │ │ ├── V11_X_Y.npy │ │ │ │ ├── V11_X_Z.npy │ │ │ │ ├── V11_Y_X.npy │ │ │ │ ├── V11_Y_Y.npy │ │ │ │ ├── V11_Y_Z.npy │ │ │ │ ├── V11_Z_X.npy │ │ │ │ ├── V11_Z_Y.npy │ │ │ │ ├── V11_Z_Z.npy │ │ │ │ ├── V20_X_X.npy │ │ │ │ ├── V20_X_Y.npy │ │ │ │ ├── V20_X_Z.npy │ │ │ │ ├── V20_Y_X.npy │ │ │ │ ├── V20_Y_Y.npy │ │ │ │ ├── V20_Y_Z.npy │ │ │ │ ├── V20_Z_X.npy │ │ │ │ ├── V20_Z_Y.npy │ │ │ │ ├── V20_Z_Z.npy │ │ │ │ ├── V21_X_X.npy │ │ │ │ ├── V21_X_Y.npy │ │ │ │ ├── V21_X_Z.npy │ │ │ │ ├── V21_Y_X.npy │ │ │ │ ├── V21_Y_Y.npy │ │ │ │ ├── V21_Y_Z.npy │ │ │ │ ├── V21_Z_X.npy │ │ │ │ ├── V21_Z_Y.npy │ │ │ │ ├── V21_Z_Z.npy │ │ │ │ ├── V22_X_X.npy │ │ │ │ ├── V22_X_Y.npy │ │ │ │ ├── V22_X_Z.npy │ │ │ │ ├── V22_Y_X.npy │ │ │ │ ├── V22_Y_Y.npy │ │ │ │ ├── V22_Y_Z.npy │ │ │ │ ├── V22_Z_X.npy │ │ │ │ ├── V22_Z_Y.npy │ │ │ │ ├── V22_Z_Z.npy │ │ │ │ ├── F_grad_0_X.npy │ │ │ │ ├── F_grad_0_Y.npy │ │ │ │ ├── F_grad_0_Z.npy │ │ │ │ ├── F_grad_1_X.npy │ │ │ │ ├── F_grad_1_Y.npy │ │ │ │ ├── F_grad_1_Z.npy │ │ │ │ ├── F_grad_2_X.npy │ │ │ │ ├── F_grad_2_Y.npy │ │ │ │ ├── F_grad_2_Z.npy │ │ │ │ ├── Hes_S00_X_X.npy │ │ │ │ ├── Hes_S00_X_Y.npy │ │ │ │ ├── Hes_S00_X_Z.npy │ │ │ │ ├── Hes_S00_Y_X.npy │ │ │ │ ├── Hes_S00_Y_Y.npy │ │ │ │ ├── Hes_S00_Y_Z.npy │ │ │ │ ├── Hes_S00_Z_X.npy │ │ │ │ ├── Hes_S00_Z_Y.npy │ │ │ │ ├── Hes_S00_Z_Z.npy │ │ │ │ ├── Hes_S10_X_X.npy │ │ │ │ ├── Hes_S10_X_Y.npy │ │ │ │ ├── Hes_S10_X_Z.npy │ │ │ │ ├── Hes_S10_Y_X.npy │ │ │ │ ├── Hes_S10_Y_Y.npy │ │ │ │ ├── Hes_S10_Y_Z.npy │ │ │ │ ├── Hes_S10_Z_X.npy │ │ │ │ ├── Hes_S10_Z_Y.npy │ │ │ │ ├── Hes_S10_Z_Z.npy │ │ │ │ ├── Hes_S11_X_X.npy │ │ │ │ ├── Hes_S11_X_Y.npy │ │ │ │ ├── Hes_S11_X_Z.npy │ │ │ │ ├── Hes_S11_Y_X.npy │ │ │ │ ├── Hes_S11_Y_Y.npy │ │ │ │ ├── Hes_S11_Y_Z.npy │ │ │ │ ├── Hes_S11_Z_X.npy │ │ │ │ ├── Hes_S11_Z_Y.npy │ │ │ │ ├── Hes_S11_Z_Z.npy │ │ │ │ ├── Hes_S20_X_X.npy │ │ │ │ ├── Hes_S20_X_Y.npy │ │ │ │ ├── Hes_S20_X_Z.npy │ │ │ │ ├── Hes_S20_Y_X.npy │ │ │ │ ├── Hes_S20_Y_Y.npy │ │ │ │ ├── Hes_S20_Y_Z.npy │ │ │ │ ├── Hes_S20_Z_X.npy │ │ │ │ ├── Hes_S20_Z_Y.npy │ │ │ │ ├── Hes_S20_Z_Z.npy │ │ │ │ ├── Hes_S21_X_X.npy │ │ │ │ ├── Hes_S21_X_Y.npy │ │ │ │ ├── Hes_S21_X_Z.npy │ │ │ │ ├── Hes_S21_Y_X.npy │ │ │ │ ├── Hes_S21_Y_Y.npy │ │ │ │ ├── Hes_S21_Y_Z.npy │ │ │ │ ├── Hes_S21_Z_X.npy │ │ │ │ ├── Hes_S21_Z_Y.npy │ │ │ │ ├── Hes_S21_Z_Z.npy │ │ │ │ ├── Hes_S22_X_X.npy │ │ │ │ ├── Hes_S22_X_Y.npy │ │ │ │ ├── Hes_S22_X_Z.npy │ │ │ │ ├── Hes_S22_Y_X.npy │ │ │ │ ├── Hes_S22_Y_Y.npy │ │ │ │ ├── Hes_S22_Y_Z.npy │ │ │ │ ├── Hes_S22_Z_X.npy │ │ │ │ ├── Hes_S22_Z_Y.npy │ │ │ │ ├── Hes_S22_Z_Z.npy │ │ │ │ ├── Hes_T00_X_X.npy │ │ │ │ ├── Hes_T00_X_Y.npy │ │ │ │ ├── Hes_T00_X_Z.npy │ │ │ │ ├── Hes_T00_Y_X.npy │ │ │ │ ├── Hes_T00_Y_Y.npy │ │ │ │ ├── Hes_T00_Y_Z.npy │ │ │ │ ├── Hes_T00_Z_X.npy │ │ │ │ ├── Hes_T00_Z_Y.npy │ │ │ │ ├── Hes_T00_Z_Z.npy │ │ │ │ ├── Hes_T10_X_X.npy │ │ │ │ ├── Hes_T10_X_Y.npy │ │ │ │ ├── Hes_T10_X_Z.npy │ │ │ │ ├── Hes_T10_Y_X.npy │ │ │ │ ├── Hes_T10_Y_Y.npy │ │ │ │ ├── Hes_T10_Y_Z.npy │ │ │ │ ├── Hes_T10_Z_X.npy │ │ │ │ ├── Hes_T10_Z_Y.npy │ │ │ │ ├── Hes_T10_Z_Z.npy │ │ │ │ ├── Hes_T11_X_X.npy │ │ │ │ ├── Hes_T11_X_Y.npy │ │ │ │ ├── Hes_T11_X_Z.npy │ │ │ │ ├── Hes_T11_Y_X.npy │ │ │ │ ├── Hes_T11_Y_Y.npy │ │ │ │ ├── Hes_T11_Y_Z.npy │ │ │ │ ├── Hes_T11_Z_X.npy │ │ │ │ ├── Hes_T11_Z_Y.npy │ │ │ │ ├── Hes_T11_Z_Z.npy │ │ │ │ ├── Hes_T20_X_X.npy │ │ │ │ ├── Hes_T20_X_Y.npy │ │ │ │ ├── Hes_T20_X_Z.npy │ │ │ │ ├── Hes_T20_Y_X.npy │ │ │ │ ├── Hes_T20_Y_Y.npy │ │ │ │ ├── Hes_T20_Y_Z.npy │ │ │ │ ├── Hes_T20_Z_X.npy │ │ │ │ ├── Hes_T20_Z_Y.npy │ │ │ │ ├── Hes_T20_Z_Z.npy │ │ │ │ ├── Hes_T21_X_X.npy │ │ │ │ ├── Hes_T21_X_Y.npy │ │ │ │ ├── Hes_T21_X_Z.npy │ │ │ │ ├── Hes_T21_Y_X.npy │ │ │ │ ├── Hes_T21_Y_Y.npy │ │ │ │ ├── Hes_T21_Y_Z.npy │ │ │ │ ├── Hes_T21_Z_X.npy │ │ │ │ ├── Hes_T21_Z_Y.npy │ │ │ │ ├── Hes_T21_Z_Z.npy │ │ │ │ ├── Hes_T22_X_X.npy │ │ │ │ ├── Hes_T22_X_Y.npy │ │ │ │ ├── Hes_T22_X_Z.npy │ │ │ │ ├── Hes_T22_Y_X.npy │ │ │ │ ├── Hes_T22_Y_Y.npy │ │ │ │ ├── Hes_T22_Y_Z.npy │ │ │ │ ├── Hes_T22_Z_X.npy │ │ │ │ ├── Hes_T22_Z_Y.npy │ │ │ │ ├── Hes_T22_Z_Z.npy │ │ │ │ ├── Hes_V00_X_X.npy │ │ │ │ ├── Hes_V00_X_Y.npy │ │ │ │ ├── Hes_V00_X_Z.npy │ │ │ │ ├── Hes_V00_Y_X.npy │ │ │ │ ├── Hes_V00_Y_Y.npy │ │ │ │ ├── Hes_V00_Y_Z.npy │ │ │ │ ├── Hes_V00_Z_X.npy │ │ │ │ ├── Hes_V00_Z_Y.npy │ │ │ │ ├── Hes_V00_Z_Z.npy │ │ │ │ ├── Hes_V10_X_X.npy │ │ │ │ ├── Hes_V10_X_Y.npy │ │ │ │ ├── Hes_V10_X_Z.npy │ │ │ │ ├── Hes_V10_Y_X.npy │ │ │ │ ├── Hes_V10_Y_Y.npy │ │ │ │ ├── Hes_V10_Y_Z.npy │ │ │ │ ├── Hes_V10_Z_X.npy │ │ │ │ ├── Hes_V10_Z_Y.npy │ │ │ │ ├── Hes_V10_Z_Z.npy │ │ │ │ ├── Hes_V11_X_X.npy │ │ │ │ ├── Hes_V11_X_Y.npy │ │ │ │ ├── Hes_V11_X_Z.npy │ │ │ │ ├── Hes_V11_Y_X.npy │ │ │ │ ├── Hes_V11_Y_Y.npy │ │ │ │ ├── Hes_V11_Y_Z.npy │ │ │ │ ├── Hes_V11_Z_X.npy │ │ │ │ ├── Hes_V11_Z_Y.npy │ │ │ │ ├── Hes_V11_Z_Z.npy │ │ │ │ ├── Hes_V20_X_X.npy │ │ │ │ ├── Hes_V20_X_Y.npy │ │ │ │ ├── Hes_V20_X_Z.npy │ │ │ │ ├── Hes_V20_Y_X.npy │ │ │ │ ├── Hes_V20_Y_Y.npy │ │ │ │ ├── Hes_V20_Y_Z.npy │ │ │ │ ├── Hes_V20_Z_X.npy │ │ │ │ ├── Hes_V20_Z_Y.npy │ │ │ │ ├── Hes_V20_Z_Z.npy │ │ │ │ ├── Hes_V21_X_X.npy │ │ │ │ ├── Hes_V21_X_Y.npy │ │ │ │ ├── Hes_V21_X_Z.npy │ │ │ │ ├── Hes_V21_Y_X.npy │ │ │ │ ├── Hes_V21_Y_Y.npy │ │ │ │ ├── Hes_V21_Y_Z.npy │ │ │ │ ├── Hes_V21_Z_X.npy │ │ │ │ ├── Hes_V21_Z_Y.npy │ │ │ │ ├── Hes_V21_Z_Z.npy │ │ │ │ ├── Hes_V22_X_X.npy │ │ │ │ ├── Hes_V22_X_Y.npy │ │ │ │ ├── Hes_V22_X_Z.npy │ │ │ │ ├── Hes_V22_Y_X.npy │ │ │ │ ├── Hes_V22_Y_Y.npy │ │ │ │ ├── Hes_V22_Y_Z.npy │ │ │ │ ├── Hes_V22_Z_X.npy │ │ │ │ ├── Hes_V22_Z_Y.npy │ │ │ │ ├── Hes_V22_Z_Z.npy │ │ │ │ ├── TEI00_X_X.npy │ │ │ │ ├── TEI00_X_Y.npy │ │ │ │ ├── TEI00_X_Z.npy │ │ │ │ ├── TEI00_Y_X.npy │ │ │ │ ├── TEI00_Y_Y.npy │ │ │ │ ├── TEI00_Y_Z.npy │ │ │ │ ├── TEI00_Z_X.npy │ │ │ │ ├── TEI00_Z_Y.npy │ │ │ │ ├── TEI00_Z_Z.npy │ │ │ │ ├── TEI10_X_X.npy │ │ │ │ ├── TEI10_X_Y.npy │ │ │ │ ├── TEI10_X_Z.npy │ │ │ │ ├── TEI10_Y_X.npy │ │ │ │ ├── TEI10_Y_Y.npy │ │ │ │ ├── TEI10_Y_Z.npy │ │ │ │ ├── TEI10_Z_X.npy │ │ │ │ ├── TEI10_Z_Y.npy │ │ │ │ ├── TEI10_Z_Z.npy │ │ │ │ ├── TEI11_X_X.npy │ │ │ │ ├── TEI11_X_Y.npy │ │ │ │ ├── TEI11_X_Z.npy │ │ │ │ ├── TEI11_Y_X.npy │ │ │ │ ├── TEI11_Y_Y.npy │ │ │ │ ├── TEI11_Y_Z.npy │ │ │ │ ├── TEI11_Z_X.npy │ │ │ │ ├── TEI11_Z_Y.npy │ │ │ │ ├── TEI11_Z_Z.npy │ │ │ │ ├── TEI20_X_X.npy │ │ │ │ ├── TEI20_X_Y.npy │ │ │ │ ├── TEI20_X_Z.npy │ │ │ │ ├── TEI20_Y_X.npy │ │ │ │ ├── TEI20_Y_Y.npy │ │ │ │ ├── TEI20_Y_Z.npy │ │ │ │ ├── TEI20_Z_X.npy │ │ │ │ ├── TEI20_Z_Y.npy │ │ │ │ ├── TEI20_Z_Z.npy │ │ │ │ ├── TEI21_X_X.npy │ │ │ │ ├── TEI21_X_Y.npy │ │ │ │ ├── TEI21_X_Z.npy │ │ │ │ ├── TEI21_Y_X.npy │ │ │ │ ├── TEI21_Y_Y.npy │ │ │ │ ├── TEI21_Y_Z.npy │ │ │ │ ├── TEI21_Z_X.npy │ │ │ │ ├── TEI21_Z_Y.npy │ │ │ │ ├── TEI21_Z_Z.npy │ │ │ │ ├── TEI22_X_X.npy │ │ │ │ ├── TEI22_X_Y.npy │ │ │ │ ├── TEI22_X_Z.npy │ │ │ │ ├── TEI22_Y_X.npy │ │ │ │ ├── TEI22_Y_Y.npy │ │ │ │ ├── TEI22_Y_Z.npy │ │ │ │ ├── TEI22_Z_X.npy │ │ │ │ ├── TEI22_Z_Y.npy │ │ │ │ ├── TEI22_Z_Z.npy │ │ │ │ ├── orca_aug-cc-pvdz_polar.in │ │ │ │ ├── qchem_aug-cc-pvdz_polar.in │ │ │ │ └── qchem_sto-3g_freq.in │ │ ├── HF │ │ │ ├── dalmol │ │ │ ├── qchem_singlet.in │ │ │ ├── cation_qchem_singlet.in │ │ │ ├── dalton_rpa_singlet.dal │ │ │ ├── dalton_cis_singlet.dal │ │ │ └── cation_nwchem_singlet_tda_velocity.in │ │ ├── water │ │ │ ├── qchem_103_static.in │ │ │ ├── qchem_103_shg.in │ │ │ ├── qchem_103_or.in │ │ │ └── qchem_103_eope.in │ │ └── hydrogen_atom │ │ │ └── cation_nwchem_singlet_tda_velocity.in │ ├── coords │ │ ├── LiH.xyz │ │ ├── water.xyz │ │ ├── water_psi4numpy.xyz │ │ ├── ethene.xyz │ │ ├── ethene_UFF.xyz │ │ ├── BC2H4.xyz │ │ └── trithiolane.xyz │ └── __init__.py └── __init__.py ├── MANIFEST.in ├── .yamllint.yml ├── .github ├── zizmor.yml └── PULL_REQUEST_TEMPLATE.md ├── .gitattributes ├── renovate.json ├── .git-blame-ignore-revs ├── Makefile ├── devtools └── conda-envs │ └── test_env.yaml ├── .codecov.yml ├── .editorconfig └── CITATION.cff /docs/.nojekyll: -------------------------------------------------------------------------------- 1 | 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| ========== 3 | 4 | .. toctree:: 5 | :maxdepth: 4 6 | 7 | pymolresponse 8 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/C.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/berquist/pymolresponse/HEAD/pymolresponse/data/reference/C.npz -------------------------------------------------------------------------------- /pymolresponse/data/reference/F_MO.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/berquist/pymolresponse/HEAD/pymolresponse/data/reference/F_MO.npz -------------------------------------------------------------------------------- /pymolresponse/data/reference/TEI_MO.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/berquist/pymolresponse/HEAD/pymolresponse/data/reference/TEI_MO.npz 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-------------------------------------------------------------------------------- 1 | pymolresponse.data package 2 | ======================= 3 | 4 | Module contents 5 | --------------- 6 | 7 | .. automodule:: pymolresponse.data 8 | :members: 9 | :undoc-members: 10 | :show-inheritance: 11 | -------------------------------------------------------------------------------- /pymolresponse/data/coords/water_psi4numpy.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | 3 | O 0.000000000000 0.000000000000 -0.075791843589 4 | H 0.000000000000 -0.866811828967 0.601435779270 5 | H 0.000000000000 0.866811828967 0.601435779270 6 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/DALTON_scratch_eric/dalton_e2_rpa_12466/DALTON.STAT: -------------------------------------------------------------------------------- 1 | Print level for DALTON.STAT 1 2 | 3 | CPU and wall time for SIRINP : 0.003 0.004 4 | 5 | CPU and wall time for SCF : 0.007 0.006 6 | -------------------------------------------------------------------------------- /Makefile: -------------------------------------------------------------------------------- 1 | .PHONY: test 2 | test: 3 | python -m pytest -v --cov=pymolresponse 4 | 5 | .PHONY: precommit 6 | precommit: 7 | pre-commit run -a 8 | 9 | .PHONY: docs 10 | docs: 11 | sphinx-apidoc -o docs/source pymolresponse 12 | cd docs && make html 13 | -------------------------------------------------------------------------------- /docs/source/contents.rst: -------------------------------------------------------------------------------- 1 | .. _contents: 2 | 3 | Table of Contents 4 | ================= 5 | 6 | .. toctree:: 7 | :maxdepth: 2 8 | 9 | index 10 | 11 | Indices and tables 12 | ================== 13 | 14 | * :ref:`genindex` 15 | * :ref:`modindex` 16 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_rpa_singlet/midasifc.cartrot: -------------------------------------------------------------------------------- 1 | Li 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 | H 0.0000000000000000 0.0000000000000000 3.0139241967522761 3 | Atomic labels 4 | Li 5 | H 6 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_rpa_triplet/midasifc.cartrot: -------------------------------------------------------------------------------- 1 | Li 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 | H 0.0000000000000000 0.0000000000000000 3.0139241967522761 3 | Atomic labels 4 | Li 5 | H 6 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_tda_singlet/midasifc.cartrot: -------------------------------------------------------------------------------- 1 | Li 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 | H 0.0000000000000000 0.0000000000000000 3.0139241967522761 3 | Atomic labels 4 | Li 5 | H 6 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_tda_triplet/midasifc.cartrot: -------------------------------------------------------------------------------- 1 | Li 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 | H 0.0000000000000000 0.0000000000000000 3.0139241967522761 3 | Atomic labels 4 | Li 5 | H 6 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_rpa_singlet/midasifc.cartrot: -------------------------------------------------------------------------------- 1 | Li 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 | H 0.0000000000000000 0.0000000000000000 3.0139241967522761 3 | Atomic labels 4 | Li 5 | H 6 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_rpa_triplet/midasifc.cartrot: -------------------------------------------------------------------------------- 1 | Li 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 | H 0.0000000000000000 0.0000000000000000 3.0139241967522761 3 | Atomic labels 4 | Li 5 | H 6 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_tda_singlet/midasifc.cartrot: -------------------------------------------------------------------------------- 1 | Li 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 | H 0.0000000000000000 0.0000000000000000 3.0139241967522761 3 | Atomic labels 4 | Li 5 | H 6 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_tda_triplet/midasifc.cartrot: -------------------------------------------------------------------------------- 1 | Li 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 | H 0.0000000000000000 0.0000000000000000 3.0139241967522761 3 | Atomic labels 4 | Li 5 | H 6 | -------------------------------------------------------------------------------- /.github/PULL_REQUEST_TEMPLATE.md: -------------------------------------------------------------------------------- 1 | ## Description 2 | Provide a brief description of the PR's purpose here. 3 | 4 | ## Todos 5 | Notable points that this PR has either accomplished or will accomplish. 6 | - [ ] TODO 1 7 | 8 | ## Questions 9 | - [ ] Question1 10 | 11 | ## Status 12 | - [ ] Ready to go 13 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/DALTON_scratch_eric/dalton_e2_rpa_12466/midasifc.cartrot: -------------------------------------------------------------------------------- 1 | Li 0.0000000000000000 0.0000000000000000 0.0000000000000000 2 | H 0.0000000000000000 0.0000000000000000 3.0139241967522761 3 | Atomic labels 4 | Li 5 | H 6 | -------------------------------------------------------------------------------- /devtools/conda-envs/test_env.yaml: -------------------------------------------------------------------------------- 1 | --- 2 | name: test 3 | channels: 4 | - conda-forge 5 | dependencies: 6 | - attrs 7 | - cclib 8 | - pip 9 | - psi4 10 | - pytest-cov 11 | - pip: 12 | # out-of-date on conda-forge 13 | - pyscf 14 | # documentation 15 | - sphinx 16 | - sphinx_rtd_theme 17 | - numpydoc 18 | -------------------------------------------------------------------------------- /.codecov.yml: -------------------------------------------------------------------------------- 1 | --- 2 | # Codecov configuration to make it a bit less noisy 3 | coverage: 4 | status: 5 | patch: false 6 | project: 7 | default: 8 | threshold: 50% 9 | comment: 10 | layout: "header" 11 | require_changes: false 12 | branches: null 13 | behavior: default 14 | flags: null 15 | paths: null 16 | -------------------------------------------------------------------------------- /pymolresponse/data/coords/ethene.xyz: -------------------------------------------------------------------------------- 1 | 6 2 | 3 | H 0.000000 0.923274 1.238289 4 | H 0.000000 -0.923274 1.238289 5 | H 0.000000 0.923274 -1.238289 6 | H 0.000000 -0.923274 -1.238289 7 | C 0.000000 0.000000 0.668188 8 | C 0.000000 0.000000 -0.668188 9 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/HF/qchem_singlet.in: -------------------------------------------------------------------------------- 1 | $rem 2 | method hf 3 | basis sto-3g 4 | scf_convergence 10 5 | thresh 14 6 | symmetry false 7 | sym_ignore true 8 | cis_singlets true 9 | cis_triplets false 10 | cis_n_roots 10 11 | cis_dynamic_mem true 12 | rpa true 13 | $end 14 | 15 | $molecule 16 | 0 1 17 | H 0.000 0.000 0.917 18 | F 0.000 0.000 0.000 19 | $end 20 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/HF/cation_qchem_singlet.in: -------------------------------------------------------------------------------- 1 | $rem 2 | method hf 3 | basis sto-3g 4 | scf_convergence 10 5 | thresh 14 6 | symmetry false 7 | sym_ignore true 8 | cis_singlets true 9 | cis_triplets false 10 | cis_n_roots 100 11 | cis_dynamic_mem true 12 | rpa true 13 | $end 14 | 15 | $molecule 16 | 1 2 17 | H 0.000 0.000 0.917 18 | F 0.000 0.000 0.000 19 | $end 20 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/DALTON_scratch_eric/dalton_e2_rpa_12466/molden_MOS.tmp: -------------------------------------------------------------------------------- 1 | [TITLE] 2 | *** Dalton interface to Molden, wave function type : HF 9May17 22:06:07 3 | [Atoms] AU 4 | Li 1 3 0.0000000000 0.0000000000 0.0000000000 5 | H 2 1 0.0000000000 0.0000000000 3.0139241968 6 | -------------------------------------------------------------------------------- /pymolresponse/data/coords/ethene_UFF.xyz: -------------------------------------------------------------------------------- 1 | 6 2 | Energy: 0.1541092 3 | C -2.94476 -0.12506 0.84869 4 | C -1.76298 0.48762 0.86502 5 | H -3.79691 0.31703 1.35468 6 | H -3.06341 -1.07045 0.32928 7 | H -1.64433 1.43301 1.38443 8 | H -0.91083 0.04553 0.35904 9 | -------------------------------------------------------------------------------- /.editorconfig: -------------------------------------------------------------------------------- 1 | # The full list of properties is located at 2 | # https://github.com/editorconfig/editorconfig/wiki/EditorConfig-Properties. 3 | 4 | root = true 5 | 6 | [*.py] 7 | charset = utf-8 8 | indent_style = space 9 | indent_size = 4 10 | trim_trailing_whitespace = true 11 | insert_final_newline = true 12 | 13 | [*.{yaml,yml}] 14 | indent_style = space 15 | indent_size = 2 16 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/psi4numpy/water/orca_aug-cc-pvdz_polar.in: -------------------------------------------------------------------------------- 1 | ! rhf aug-cc-pvdz nori noautostart extremescf nousesym 2 | 3 | %elprop 4 | polar 1 5 | end 6 | 7 | * xyz 0 1 8 | O 0.000000000000 0.000000000000 -0.075791843589 9 | H 0.000000000000 -0.866811828967 0.601435779270 10 | H 0.000000000000 0.866811828967 0.601435779270 11 | * 12 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/HF/dalton_rpa_singlet.dal: -------------------------------------------------------------------------------- 1 | BASIS 2 | STO-3G 3 | --- 4 | --- 5 | Atomtypes=2 Angstrom Charge=0 Nosymmetry 6 | Charge=1.0 Atoms=1 7 | H 0.000 0.000 0.917 8 | Charge=9.0 Atoms=1 9 | F 0.000 0.000 0.000 10 | 11 | **DALTON INPUT 12 | .RUN ALL 13 | **WAVE FUNCTIONS 14 | .HF 15 | **RESPONSE 16 | *LINEAR 17 | .SINGLE RESIDUE 18 | .ROOTS 19 | 4 20 | .DIPLEN 21 | .PRINT 22 | 2000 23 | **END OF DALTON INPUT 24 | -------------------------------------------------------------------------------- /pymolresponse/data/coords/BC2H4.xyz: -------------------------------------------------------------------------------- 1 | 7 2 | 3 | C -0.0008286620 -0.0004493055 -0.0003241160 4 | H 0.0005419438 -0.0005510523 1.0881223132 5 | B 0.7614042004 0.0000912434 -1.2402303969 6 | H 1.5507850082 -0.3250641117 -2.0682935236 7 | C -0.5677515230 0.9696516240 -0.9682785376 8 | H -0.6787643958 2.0262293122 -0.6791165638 9 | H -1.3308161697 0.6715931113 -1.7152165963 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/psi4numpy/water/qchem_aug-cc-pvdz_polar.in: -------------------------------------------------------------------------------- 1 | $rem 2 | jobtype polarizability 3 | method hf 4 | basis aug-cc-pvdz 5 | symmetry false 6 | sym_ignore true 7 | $end 8 | 9 | $molecule 10 | 0 1 11 | O 0.000000000000 0.000000000000 -0.075791843589 12 | H 0.000000000000 -0.866811828967 0.601435779270 13 | H 0.000000000000 0.866811828967 0.601435779270 14 | $end 15 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/HF/dalton_cis_singlet.dal: -------------------------------------------------------------------------------- 1 | BASIS 2 | STO-3G 3 | --- 4 | --- 5 | Atomtypes=2 Angstrom Charge=0 Nosymmetry 6 | Charge=1.0 Atoms=1 7 | H 0.000 0.000 0.917 8 | Charge=9.0 Atoms=1 9 | F 0.000 0.000 0.000 10 | 11 | **DALTON INPUT 12 | .RUN ALL 13 | **WAVE FUNCTIONS 14 | .HF 15 | **RESPONSE 16 | .TDA 17 | *LINEAR 18 | .SINGLE RESIDUE 19 | .ROOTS 20 | 4 21 | .DIPLEN 22 | .PRINT 23 | 2000 24 | **END OF DALTON INPUT 25 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/moene: -------------------------------------------------------------------------------- 1 | 6 2 2 | -2.730370699462618e+00 3 | -2.723658024308172e+00 4 | -8.100085373932541e-01 5 | -2.311499814980434e-01 6 | -1.519439577154760e-01 7 | -1.355715714643086e-01 8 | -1.021600733856769e-01 9 | -9.146378195481489e-02 10 | -1.021600729156701e-01 11 | -9.146378148480852e-02 12 | 1.315530585221963e-01 13 | 2.967867461820514e-01 14 | -------------------------------------------------------------------------------- /pymolresponse/interfaces/pyscf/utils.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | 3 | import pyscf 4 | 5 | from pymolresponse.utils import fix_mocoeffs_shape 6 | 7 | 8 | def occupations_from_pyscf_mol(mol: pyscf.gto.Mole, C: np.ndarray) -> np.ndarray: 9 | norb = fix_mocoeffs_shape(C).shape[-1] 10 | nocc_a, nocc_b = mol.nelec 11 | nvirt_a, nvirt_b = norb - nocc_a, norb - nocc_b 12 | return np.asarray([nocc_a, nvirt_a, nocc_b, nvirt_b], dtype=int) 13 | -------------------------------------------------------------------------------- /CITATION.cff: -------------------------------------------------------------------------------- 1 | --- 2 | # This CITATION.cff file was generated with cffinit. 3 | # Visit https://bit.ly/cffinit to generate yours today! 4 | 5 | cff-version: 1.2.0 6 | title: pymolresponse 7 | message: >- 8 | If you use this software, please cite it using the 9 | metadata from this file. 10 | type: software 11 | authors: 12 | - email: eric.berquist@gmail.com 13 | orcid: 'https://orcid.org/0000-0001-8186-9522' 14 | given-names: Eric 15 | family-names: Berquist 16 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/psi4numpy/water/qchem_sto-3g_freq.in: -------------------------------------------------------------------------------- 1 | $rem 2 | jobtype = freq 3 | method = hf 4 | basis = sto-3g 5 | scf_convergence = 9 6 | thresh = 14 7 | symmetry = false 8 | sym_ignore = true 9 | $end 10 | 11 | $molecule 12 | 0 1 13 | O 0.000000000000 0.000000000000 -0.075791843589 14 | H 0.000000000000 -0.866811828967 0.601435779270 15 | H 0.000000000000 0.866811828967 0.601435779270 16 | $end 17 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_rpa_singlet/AMFI_SYMINFO.TXT: -------------------------------------------------------------------------------- 1 | Symmetry information from Dalton (Hermit module) 2 | funct #, unique centre #, L, M , Func.type #, # of sym.gen.functions , Phases 3 | 1 1 0 0 1 1 1 4 | 2 1 0 0 2 1 1 5 | 3 1 1 1 1 1 1 6 | 4 1 1 -1 1 1 1 7 | 5 1 1 0 1 1 1 8 | 6 2 0 0 1 1 1 9 | END 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_rpa_triplet/AMFI_SYMINFO.TXT: -------------------------------------------------------------------------------- 1 | Symmetry information from Dalton (Hermit module) 2 | funct #, unique centre #, L, M , Func.type #, # of sym.gen.functions , Phases 3 | 1 1 0 0 1 1 1 4 | 2 1 0 0 2 1 1 5 | 3 1 1 1 1 1 1 6 | 4 1 1 -1 1 1 1 7 | 5 1 1 0 1 1 1 8 | 6 2 0 0 1 1 1 9 | END 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_tda_singlet/AMFI_SYMINFO.TXT: -------------------------------------------------------------------------------- 1 | Symmetry information from Dalton (Hermit module) 2 | funct #, unique centre #, L, M , Func.type #, # of sym.gen.functions , Phases 3 | 1 1 0 0 1 1 1 4 | 2 1 0 0 2 1 1 5 | 3 1 1 1 1 1 1 6 | 4 1 1 -1 1 1 1 7 | 5 1 1 0 1 1 1 8 | 6 2 0 0 1 1 1 9 | END 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_tda_triplet/AMFI_SYMINFO.TXT: -------------------------------------------------------------------------------- 1 | Symmetry information from Dalton (Hermit module) 2 | funct #, unique centre #, L, M , Func.type #, # of sym.gen.functions , Phases 3 | 1 1 0 0 1 1 1 4 | 2 1 0 0 2 1 1 5 | 3 1 1 1 1 1 1 6 | 4 1 1 -1 1 1 1 7 | 5 1 1 0 1 1 1 8 | 6 2 0 0 1 1 1 9 | END 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_rpa_singlet/AMFI_SYMINFO.TXT: -------------------------------------------------------------------------------- 1 | Symmetry information from Dalton (Hermit module) 2 | funct #, unique centre #, L, M , Func.type #, # of sym.gen.functions , Phases 3 | 1 1 0 0 1 1 1 4 | 2 1 0 0 2 1 1 5 | 3 1 1 1 1 1 1 6 | 4 1 1 -1 1 1 1 7 | 5 1 1 0 1 1 1 8 | 6 2 0 0 1 1 1 9 | END 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_rpa_triplet/AMFI_SYMINFO.TXT: -------------------------------------------------------------------------------- 1 | Symmetry information from Dalton (Hermit module) 2 | funct #, unique centre #, L, M , Func.type #, # of sym.gen.functions , Phases 3 | 1 1 0 0 1 1 1 4 | 2 1 0 0 2 1 1 5 | 3 1 1 1 1 1 1 6 | 4 1 1 -1 1 1 1 7 | 5 1 1 0 1 1 1 8 | 6 2 0 0 1 1 1 9 | END 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_tda_singlet/AMFI_SYMINFO.TXT: -------------------------------------------------------------------------------- 1 | Symmetry information from Dalton (Hermit module) 2 | funct #, unique centre #, L, M , Func.type #, # of sym.gen.functions , Phases 3 | 1 1 0 0 1 1 1 4 | 2 1 0 0 2 1 1 5 | 3 1 1 1 1 1 1 6 | 4 1 1 -1 1 1 1 7 | 5 1 1 0 1 1 1 8 | 6 2 0 0 1 1 1 9 | END 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_tda_triplet/AMFI_SYMINFO.TXT: -------------------------------------------------------------------------------- 1 | Symmetry information from Dalton (Hermit module) 2 | funct #, unique centre #, L, M , Func.type #, # of sym.gen.functions , Phases 3 | 1 1 0 0 1 1 1 4 | 2 1 0 0 2 1 1 5 | 3 1 1 1 1 1 1 6 | 4 1 1 -1 1 1 1 7 | 5 1 1 0 1 1 1 8 | 6 2 0 0 1 1 1 9 | END 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/water/qchem_103_static.in: -------------------------------------------------------------------------------- 1 | $rem 2 | method = hf 3 | basis = sto-3g 4 | scf_convergence = 10 5 | thresh = 14 6 | moprop = 103 7 | symmetry = false 8 | sym_ignore = true 9 | moprop_conv_1st = 9 10 | moprop_conv_2nd = 9 11 | $end 12 | 13 | $fdpfreq 14 | statichyper 15 | $end 16 | 17 | $molecule 18 | 0 1 19 | O -1.81298 0.53384 -0.01233 20 | H -0.82365 0.49649 0.00870 21 | H -2.10234 -0.29131 0.45244 22 | $end 23 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/DALTON_scratch_eric/dalton_e2_rpa_12466/AMFI_SYMINFO.TXT: -------------------------------------------------------------------------------- 1 | Symmetry information from Dalton (Hermit module) 2 | funct #, unique centre #, L, M , Func.type #, # of sym.gen.functions , Phases 3 | 1 1 0 0 1 1 1 4 | 2 1 0 0 2 1 1 5 | 3 1 1 1 1 1 1 6 | 4 1 1 -1 1 1 1 7 | 5 1 1 0 1 1 1 8 | 6 2 0 0 1 1 1 9 | END 10 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/hydrogen_atom/cation_nwchem_singlet_tda_velocity.in: -------------------------------------------------------------------------------- 1 | echo 2 | 3 | geometry units angstrom noautoz nocenter 4 | symmetry c1 5 | H 0.000 0.000 0.000 6 | end 7 | 8 | charge 0 9 | 10 | basis 11 | * library cc-pvdz 12 | end 13 | 14 | dft 15 | mult 2 16 | xc hfexch 17 | direct 18 | maxiter 1000 19 | convergence energy 1.0e-10 20 | end 21 | 22 | tddft 23 | nroots 100 24 | singlet 25 | notriplet 26 | cdspectrum 27 | velocity 28 | tda 29 | end 30 | 31 | task tddft energy 32 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_rpa_singlet/DALTON.STAT: -------------------------------------------------------------------------------- 1 | Print level for DALTON.STAT 1 2 | 3 | CPU and wall time for SIRINP : 0.003 0.003 4 | 5 | CPU and wall time for SCF : 0.007 0.002 6 | 7 | 8 | 9 | Total CPU time used in SIRIUS : 0.01 seconds 10 | Total wall time used in SIRIUS : 0.01 seconds 11 | 12 | 13 | Date and time (Linux) : Sun Feb 19 20:56:35 2017 14 | Host name : copper 15 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_rpa_triplet/DALTON.STAT: -------------------------------------------------------------------------------- 1 | Print level for DALTON.STAT 1 2 | 3 | CPU and wall time for SIRINP : 0.003 0.003 4 | 5 | CPU and wall time for SCF : 0.007 0.003 6 | 7 | 8 | 9 | Total CPU time used in SIRIUS : 0.01 seconds 10 | Total wall time used in SIRIUS : 0.01 seconds 11 | 12 | 13 | Date and time (Linux) : Sun Feb 19 20:56:35 2017 14 | Host name : copper 15 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_tda_singlet/DALTON.STAT: -------------------------------------------------------------------------------- 1 | Print level for DALTON.STAT 1 2 | 3 | CPU and wall time for SIRINP : 0.003 0.003 4 | 5 | CPU and wall time for SCF : 0.007 0.003 6 | 7 | 8 | 9 | Total CPU time used in SIRIUS : 0.01 seconds 10 | Total wall time used in SIRIUS : 0.01 seconds 11 | 12 | 13 | Date and time (Linux) : Sun Feb 19 20:56:35 2017 14 | Host name : copper 15 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_tda_triplet/DALTON.STAT: -------------------------------------------------------------------------------- 1 | Print level for DALTON.STAT 1 2 | 3 | CPU and wall time for SIRINP : 0.000 0.002 4 | 5 | CPU and wall time for SCF : 0.010 0.003 6 | 7 | 8 | 9 | Total CPU time used in SIRIUS : 0.01 seconds 10 | Total wall time used in SIRIUS : 0.01 seconds 11 | 12 | 13 | Date and time (Linux) : Sun Feb 19 20:56:35 2017 14 | Host name : copper 15 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/water/qchem_103_shg.in: -------------------------------------------------------------------------------- 1 | $rem 2 | method = hf 3 | basis = sto-3g 4 | scf_convergence = 10 5 | thresh = 14 6 | moprop = 103 7 | symmetry = false 8 | sym_ignore = true 9 | moprop_conv_1st = 9 10 | moprop_conv_2nd = 9 11 | $end 12 | 13 | $fdpfreq 14 | shg 15 | 0.0773178 16 | au 17 | $end 18 | 19 | $molecule 20 | 0 1 21 | O -1.81298 0.53384 -0.01233 22 | H -0.82365 0.49649 0.00870 23 | H -2.10234 -0.29131 0.45244 24 | $end 25 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_rpa_singlet/DALTON.STAT: -------------------------------------------------------------------------------- 1 | Print level for DALTON.STAT 1 2 | 3 | CPU and wall time for SIRINP : 0.003 0.003 4 | 5 | CPU and wall time for SCF : 0.010 0.003 6 | 7 | 8 | 9 | Total CPU time used in SIRIUS : 0.01 seconds 10 | Total wall time used in SIRIUS : 0.01 seconds 11 | 12 | 13 | Date and time (Linux) : Sun Feb 19 21:02:53 2017 14 | Host name : copper 15 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_rpa_triplet/DALTON.STAT: -------------------------------------------------------------------------------- 1 | Print level for DALTON.STAT 1 2 | 3 | CPU and wall time for SIRINP : 0.007 0.003 4 | 5 | CPU and wall time for SCF : 0.013 0.004 6 | 7 | 8 | 9 | Total CPU time used in SIRIUS : 0.02 seconds 10 | Total wall time used in SIRIUS : 0.01 seconds 11 | 12 | 13 | Date and time (Linux) : Sun Feb 19 21:02:53 2017 14 | Host name : copper 15 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_tda_singlet/DALTON.STAT: -------------------------------------------------------------------------------- 1 | Print level for DALTON.STAT 1 2 | 3 | CPU and wall time for SIRINP : 0.007 0.003 4 | 5 | CPU and wall time for SCF : 0.013 0.004 6 | 7 | 8 | 9 | Total CPU time used in SIRIUS : 0.02 seconds 10 | Total wall time used in SIRIUS : 0.01 seconds 11 | 12 | 13 | Date and time (Linux) : Sun Feb 19 21:02:54 2017 14 | Host name : copper 15 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_tda_triplet/DALTON.STAT: -------------------------------------------------------------------------------- 1 | Print level for DALTON.STAT 1 2 | 3 | CPU and wall time for SIRINP : 0.003 0.003 4 | 5 | CPU and wall time for SCF : 0.013 0.004 6 | 7 | 8 | 9 | Total CPU time used in SIRIUS : 0.02 seconds 10 | Total wall time used in SIRIUS : 0.01 seconds 11 | 12 | 13 | Date and time (Linux) : Sun Feb 19 21:02:54 2017 14 | Host name : copper 15 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/water/qchem_103_or.in: -------------------------------------------------------------------------------- 1 | $rem 2 | method = hf 3 | basis = sto-3g 4 | scf_convergence = 10 5 | thresh = 14 6 | moprop = 103 7 | symmetry = false 8 | sym_ignore = true 9 | moprop_conv_1st = 9 10 | moprop_conv_2nd = 9 11 | $end 12 | 13 | $fdpfreq 14 | optrect 15 | 0.0773178 16 | au 17 | $end 18 | 19 | $molecule 20 | 0 1 21 | O -1.81298 0.53384 -0.01233 22 | H -0.82365 0.49649 0.00870 23 | H -2.10234 -0.29131 0.45244 24 | $end 25 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_rpa_singlet/DALTON.MOL: -------------------------------------------------------------------------------- 1 | -------- START OF -MOLPLT- INPUT FILE ---------- 2 | NATOMS= 2 NKINDS= 2 NBONDS= 0 3 | --- 4 | --- 5 | Li11 0.30 6 | H 5 0.22 7 | Li 0.000000 0.000000 0.000000 8 | H 0.000000 0.000000 1.594900 9 | BONDATOMS 10 | -------- END OF -MOLPLT- INPUT FILE ---------- 11 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_rpa_triplet/DALTON.MOL: -------------------------------------------------------------------------------- 1 | -------- START OF -MOLPLT- INPUT FILE ---------- 2 | NATOMS= 2 NKINDS= 2 NBONDS= 0 3 | --- 4 | --- 5 | Li11 0.30 6 | H 5 0.22 7 | Li 0.000000 0.000000 0.000000 8 | H 0.000000 0.000000 1.594900 9 | BONDATOMS 10 | -------- END OF -MOLPLT- INPUT FILE ---------- 11 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_tda_singlet/DALTON.MOL: -------------------------------------------------------------------------------- 1 | -------- START OF -MOLPLT- INPUT FILE ---------- 2 | NATOMS= 2 NKINDS= 2 NBONDS= 0 3 | --- 4 | --- 5 | Li11 0.30 6 | H 5 0.22 7 | Li 0.000000 0.000000 0.000000 8 | H 0.000000 0.000000 1.594900 9 | BONDATOMS 10 | -------- END OF -MOLPLT- INPUT FILE ---------- 11 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_response_tda_triplet/DALTON.MOL: -------------------------------------------------------------------------------- 1 | -------- START OF -MOLPLT- INPUT FILE ---------- 2 | NATOMS= 2 NKINDS= 2 NBONDS= 0 3 | --- 4 | --- 5 | Li11 0.30 6 | H 5 0.22 7 | Li 0.000000 0.000000 0.000000 8 | H 0.000000 0.000000 1.594900 9 | BONDATOMS 10 | -------- END OF -MOLPLT- INPUT FILE ---------- 11 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/water/qchem_103_eope.in: -------------------------------------------------------------------------------- 1 | $rem 2 | method = hf 3 | basis = sto-3g 4 | scf_convergence = 10 5 | thresh = 14 6 | moprop = 103 7 | symmetry = false 8 | sym_ignore = true 9 | moprop_conv_1st = 9 10 | moprop_conv_2nd = 9 11 | $end 12 | 13 | $fdpfreq 14 | eopockels 15 | 0.0773178 16 | au 17 | $end 18 | 19 | $molecule 20 | 0 1 21 | O -1.81298 0.53384 -0.01233 22 | H -0.82365 0.49649 0.00870 23 | H -2.10234 -0.29131 0.45244 24 | $end 25 | -------------------------------------------------------------------------------- /docs/source/pyresponse.dalton.rst: -------------------------------------------------------------------------------- 1 | pymolresponse.interfaces.dalton package 2 | ========================= 3 | 4 | Submodules 5 | ---------- 6 | 7 | pymolresponse.interfaces.dalton.utils module 8 | ------------------------------ 9 | 10 | .. automodule:: pymolresponse.interfaces.dalton.utils 11 | :members: 12 | :undoc-members: 13 | :show-inheritance: 14 | 15 | Module contents 16 | --------------- 17 | 18 | .. automodule:: pymolresponse.interfaces.dalton 19 | :members: 20 | :undoc-members: 21 | :show-inheritance: 22 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/HF/cation_nwchem_singlet_tda_velocity.in: -------------------------------------------------------------------------------- 1 | echo 2 | 3 | geometry units angstrom noautoz nocenter 4 | symmetry c1 5 | H 0.000 0.000 0.917 6 | F 0.000 0.000 0.000 7 | end 8 | 9 | charge 1 10 | 11 | basis 12 | * library sto-3g 13 | end 14 | 15 | dft 16 | mult 2 17 | xc hfexch 18 | direct 19 | maxiter 1000 20 | convergence energy 1.0e-10 21 | end 22 | 23 | tddft 24 | nroots 100 25 | singlet 26 | notriplet 27 | cdspectrum 28 | velocity 29 | tda 30 | end 31 | 32 | task tddft energy 33 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_rpa_singlet/DALTON.MOL: -------------------------------------------------------------------------------- 1 | -------- START OF -MOLPLT- INPUT FILE ---------- 2 | NATOMS= 2 NKINDS= 2 NBONDS= 0 3 | --- 4 | --- 5 | Li11 0.30 6 | H 5 0.22 7 | Li 0.000000 0.000000 0.000000 8 | H 0.000000 0.000000 1.594900 9 | BONDATOMS 10 | -------- END OF -MOLPLT- INPUT FILE ---------- 11 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_rpa_triplet/DALTON.MOL: -------------------------------------------------------------------------------- 1 | -------- START OF -MOLPLT- INPUT FILE ---------- 2 | NATOMS= 2 NKINDS= 2 NBONDS= 0 3 | --- 4 | --- 5 | Li11 0.30 6 | H 5 0.22 7 | Li 0.000000 0.000000 0.000000 8 | H 0.000000 0.000000 1.594900 9 | BONDATOMS 10 | -------- END OF -MOLPLT- INPUT FILE ---------- 11 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_tda_singlet/DALTON.MOL: -------------------------------------------------------------------------------- 1 | -------- START OF -MOLPLT- INPUT FILE ---------- 2 | NATOMS= 2 NKINDS= 2 NBONDS= 0 3 | --- 4 | --- 5 | Li11 0.30 6 | H 5 0.22 7 | Li 0.000000 0.000000 0.000000 8 | H 0.000000 0.000000 1.594900 9 | BONDATOMS 10 | -------- END OF -MOLPLT- INPUT FILE ---------- 11 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/u_lih_cation_hf_sto-3g/dalton_response_tda_triplet/DALTON.MOL: -------------------------------------------------------------------------------- 1 | -------- START OF -MOLPLT- INPUT FILE ---------- 2 | NATOMS= 2 NKINDS= 2 NBONDS= 0 3 | --- 4 | --- 5 | Li11 0.30 6 | H 5 0.22 7 | Li 0.000000 0.000000 0.000000 8 | H 0.000000 0.000000 1.594900 9 | BONDATOMS 10 | -------- END OF -MOLPLT- INPUT FILE ---------- 11 | -------------------------------------------------------------------------------- /pymolresponse/data/reference/r_lih_hf_sto-3g/dalton_e2_rpa.dal: -------------------------------------------------------------------------------- 1 | BASIS 2 | STO-3G 3 | --- 4 | --- 5 | Atomtypes=2 Angstrom Charge=0 Nosymmetry 6 | Charge=3.0 Atoms=1 7 | Li 0.0000 0.0000 0.0000 8 | Charge=1.0 Atoms=1 9 | H 0.0000 0.0000 1.5949 10 | 11 | **DALTON INPUT 12 | .RUN ALL 13 | **WAVE FUNCTIONS 14 | .HF 15 | *SCF IN 16 | .THRESH 17 | 1.0D-07 18 | .MAX DIIS ITERATIONS 19 | 200 20 | **RESPONSE 21 | *LINEAR 22 | .THCLR 23 | 1.0D-6 24 | .DIPLEN 25 | .SINGLE RESIDUE 26 | .ABCHK 27 | .PRINT 28 | 2000 29 | **END OF DALTON INPUT 30 | -------------------------------------------------------------------------------- /pymolresponse/data/coords/trithiolane.xyz: -------------------------------------------------------------------------------- 1 | 9 2 | 3 | S -1.71956 -0.00008 -0.00009 4 | S 1.13397 0.99623 0.32378 5 | S 1.13395 -0.99624 -0.32388 6 | C -0.51264 1.34934 -0.38930 7 | C -0.51251 -1.34919 0.38961 8 | H -0.43862 1.46792 -1.47144 9 | H -0.87301 2.27578 0.06671 10 | H -0.43822 -1.46730 1.47178 11 | H -0.87299 -2.27583 -0.06589 12 | --------------------------------------------------------------------------------