├── .github └── workflows │ ├── build_docs.yml │ ├── codeql.yml │ └── tests.yml ├── .gitignore ├── .yapfignore ├── CHANGELOG ├── LICENSE ├── README.md ├── basis_set_exchange ├── __init__.py ├── api.py ├── bundle.py ├── cli │ ├── __init__.py │ ├── bse_cli.py │ ├── bse_handlers.py │ ├── bsecurate_cli.py │ ├── bsecurate_handlers.py │ ├── check.py │ ├── common.py │ └── complete.py ├── compose.py ├── convert.py ├── curate │ ├── __init__.py │ ├── add_basis.py │ ├── compare.py │ ├── compare_report.py │ ├── diff.py │ ├── graph.py │ ├── metadata.py │ └── misc.py ├── data │ ├── 2ZaPa-NR-CV.0.table.json │ ├── 2ZaPa-NR-CV.1.table.json │ ├── 2ZaPa-NR-CV.metadata.json │ ├── 2ZaPa-NR-CV.notes │ ├── 2ZaPa-NR.0.table.json │ ├── 2ZaPa-NR.1.table.json │ ├── 2ZaPa-NR.metadata.json │ ├── 2ZaPa-NR.notes │ ├── 2zap.1.table.json │ ├── 2zap.metadata.json │ ├── 3-21G.0.table.json │ ├── 3-21G.1.table.json │ ├── 3-21G.metadata.json │ ├── 3-21G.notes │ ├── 3ZaPa-NR-CV.0.table.json │ ├── 3ZaPa-NR-CV.1.table.json │ ├── 3ZaPa-NR-CV.metadata.json │ ├── 3ZaPa-NR-CV.notes │ ├── 3ZaPa-NR.0.table.json │ ├── 3ZaPa-NR.1.table.json │ ├── 3ZaPa-NR.metadata.json │ ├── 3ZaPa-NR.notes │ ├── 3zap.1.table.json │ ├── 3zap.metadata.json │ ├── 4-31G.0.table.json │ ├── 4-31G.1.table.json │ ├── 4-31G.metadata.json │ ├── 4-31G.notes │ ├── 4ZaPa-NR-CV.0.table.json │ ├── 4ZaPa-NR-CV.1.table.json │ ├── 4ZaPa-NR-CV.metadata.json │ ├── 4ZaPa-NR-CV.notes │ ├── 4ZaPa-NR.0.table.json │ ├── 4ZaPa-NR.1.table.json │ ├── 4ZaPa-NR.metadata.json │ ├── 4ZaPa-NR.notes │ ├── 4zap.1.table.json │ ├── 4zap.metadata.json │ ├── 5-21G.1.table.json │ ├── 5-21G.metadata.json │ ├── 5ZaPa-NR-CV.0.table.json │ ├── 5ZaPa-NR-CV.1.table.json │ ├── 5ZaPa-NR-CV.metadata.json │ ├── 5ZaPa-NR-CV.notes │ ├── 5ZaPa-NR.0.table.json │ ├── 5ZaPa-NR.1.table.json │ ├── 5ZaPa-NR.metadata.json │ ├── 5ZaPa-NR.notes │ ├── 5zap.1.table.json │ ├── 5zap.metadata.json │ ├── 6-21G.1.table.json │ ├── 6-21G.metadata.json │ ├── 6-311G(2df,2pd).0.table.json │ ├── 6-311G(2df,2pd).metadata.json │ ├── 6-311G(2df,2pd).notes │ ├── 6-311G-J.0.table.json │ ├── 6-311G-J.metadata.json │ ├── 6-311G-J.notes │ ├── 6-311G.0.table.json │ ├── 6-311G.metadata.json │ ├── 6-311G.notes │ ├── 6-311GS.0.table.json │ ├── 6-311GS.metadata.json │ ├── 6-311GS.notes │ ├── 6-311GSS-RIFIT.1.table.json │ ├── 6-311GSS-RIFIT.metadata.json │ ├── 6-311GSS.0.table.json │ ├── 6-311GSS.metadata.json │ ├── 6-311GSS.notes │ ├── 6-311PG(2d,p).0.table.json │ ├── 6-311PG(2d,p).metadata.json │ ├── 6-311PG(2d,p).notes │ ├── 6-311PG.0.table.json │ ├── 6-311PG.metadata.json │ ├── 6-311PG.notes │ ├── 6-311PGS-J.0.table.json │ ├── 6-311PGS-J.metadata.json │ ├── 6-311PGS-J.notes │ ├── 6-311PGS.0.table.json │ ├── 6-311PGS.metadata.json │ ├── 6-311PGS.notes │ ├── 6-311PGSS.0.table.json │ ├── 6-311PGSS.metadata.json │ ├── 6-311PGSS.notes │ ├── 6-311PPG(2d,2p).0.table.json │ ├── 6-311PPG(2d,2p).metadata.json │ ├── 6-311PPG(2d,2p).notes │ ├── 6-311PPG(3df,3pd).0.table.json │ ├── 6-311PPG(3df,3pd).metadata.json │ ├── 6-311PPG(3df,3pd).notes │ ├── 6-311PPG.0.table.json │ ├── 6-311PPG.metadata.json │ ├── 6-311PPG.notes │ ├── 6-311PPGS.0.table.json │ ├── 6-311PPGS.metadata.json │ ├── 6-311PPGS.notes │ ├── 6-311PPGSS-J.0.table.json │ ├── 6-311PPGSS-J.metadata.json │ ├── 6-311PPGSS-J.notes │ ├── 6-311PPGSS.0.table.json │ ├── 6-311PPGSS.metadata.json │ ├── 6-311PPGSS.notes │ ├── 6-311xxG(d,p).1.table.json │ ├── 6-311xxG(d,p).metadata.json │ ├── 6-31G(2df,p).0.table.json │ ├── 6-31G(2df,p).metadata.json │ ├── 6-31G(2df,p).notes │ ├── 6-31G(3df,3pd).0.table.json │ ├── 6-31G(3df,3pd).metadata.json │ ├── 6-31G(3df,3pd).notes │ ├── 6-31G-J.0.table.json │ ├── 6-31G-J.metadata.json │ ├── 6-31G-J.notes │ ├── 6-31G-blaudeau.0.table.json │ ├── 6-31G-blaudeau.metadata.json │ ├── 6-31G-blaudeau.notes │ ├── 6-31G.0.table.json │ ├── 6-31G.1.table.json │ ├── 6-31G.metadata.json │ ├── 6-31G.notes │ ├── 6-31GS-blaudeau.0.table.json │ ├── 6-31GS-blaudeau.metadata.json │ ├── 6-31GS-blaudeau.notes │ ├── 6-31GS.0.table.json │ ├── 6-31GS.1.table.json │ ├── 6-31GS.metadata.json │ ├── 6-31GS.notes │ ├── 6-31GSS-RIFIT.1.table.json │ ├── 6-31GSS-RIFIT.metadata.json │ ├── 6-31GSS.0.table.json │ ├── 6-31GSS.1.table.json │ ├── 6-31GSS.metadata.json │ ├── 6-31GSS.notes │ ├── 6-31PG.0.table.json │ ├── 6-31PG.1.table.json │ ├── 6-31PG.metadata.json │ ├── 6-31PG.notes │ ├── 6-31PGS-J.0.table.json │ ├── 6-31PGS-J.metadata.json │ ├── 6-31PGS-J.notes │ ├── 6-31PGS.0.table.json │ ├── 6-31PGS.1.table.json │ ├── 6-31PGS.metadata.json │ ├── 6-31PGS.notes │ ├── 6-31PGSS.0.table.json │ ├── 6-31PGSS.1.table.json │ ├── 6-31PGSS.metadata.json │ ├── 6-31PGSS.notes │ ├── 6-31PPG.0.table.json │ ├── 6-31PPG.1.table.json │ ├── 6-31PPG.metadata.json │ ├── 6-31PPG.notes │ ├── 6-31PPGS.0.table.json │ ├── 6-31PPGS.1.table.json │ ├── 6-31PPGS.metadata.json │ ├── 6-31PPGS.notes │ ├── 6-31PPGSS-J.0.table.json │ ├── 6-31PPGSS-J.metadata.json │ ├── 6-31PPGSS-J.notes │ ├── 6-31PPGSS.0.table.json │ ├── 6-31PPGSS.1.table.json │ ├── 6-31PPGSS.metadata.json │ ├── 6-31PPGSS.notes │ ├── 6ZaPa-NR.0.table.json │ ├── 6ZaPa-NR.1.table.json │ ├── 6ZaPa-NR.metadata.json │ ├── 6ZaPa-NR.notes │ ├── 6zap.1.table.json │ ├── 6zap.metadata.json │ ├── 7ZaPa-NR.0.table.json │ ├── 7ZaPa-NR.1.table.json │ ├── 7ZaPa-NR.metadata.json │ ├── 7ZaPa-NR.notes │ ├── A6ZP.1.table.json │ ├── A6ZP.metadata.json │ ├── AHGBS-5.1.table.json │ ├── AHGBS-5.metadata.json │ ├── AHGBS-7.1.table.json │ ├── AHGBS-7.metadata.json │ ├── AHGBS-9.1.table.json │ ├── AHGBS-9.metadata.json │ ├── AHGBSP1-5.1.table.json │ ├── AHGBSP1-5.metadata.json │ ├── AHGBSP1-7.1.table.json │ ├── AHGBSP1-7.metadata.json │ ├── AHGBSP1-9.1.table.json │ ├── AHGBSP1-9.metadata.json │ ├── AHGBSP2-5.1.table.json │ ├── AHGBSP2-5.metadata.json │ ├── AHGBSP2-7.1.table.json │ ├── AHGBSP2-7.metadata.json │ ├── AHGBSP2-9.1.table.json │ ├── AHGBSP2-9.metadata.json │ ├── AHGBSP3-5.1.table.json │ ├── AHGBSP3-5.metadata.json │ ├── AHGBSP3-7.1.table.json │ ├── AHGBSP3-7.metadata.json │ ├── AHGBSP3-9.1.table.json │ ├── AHGBSP3-9.metadata.json │ ├── AHLRICHS_PVDZ.0.table.json │ ├── AHLRICHS_PVDZ.metadata.json │ ├── AHLRICHS_PVDZ.notes │ ├── AHLRICHS_TZV.0.table.json │ ├── AHLRICHS_TZV.metadata.json │ ├── AHLRICHS_TZV.notes │ ├── AHLRICHS_VDZ.0.table.json │ ├── AHLRICHS_VDZ.metadata.json │ ├── AHLRICHS_VDZ.notes │ ├── AHLRICHS_VTZ.0.table.json │ ├── AHLRICHS_VTZ.metadata.json │ ├── AHLRICHS_VTZ.notes │ ├── ANO-DK3.1.table.json │ ├── ANO-DK3.metadata.json │ ├── ANO-DK3.notes │ ├── ANO-R.1.table.json │ ├── ANO-R.2.table.json │ ├── ANO-R.metadata.json │ ├── ANO-R0.1.table.json │ ├── ANO-R0.2.table.json │ ├── ANO-R0.metadata.json │ ├── ANO-R0.notes │ ├── ANO-R1.1.table.json │ ├── ANO-R1.2.table.json │ ├── ANO-R1.metadata.json │ ├── ANO-R1.notes │ ├── ANO-R2.1.table.json │ ├── ANO-R2.2.table.json │ ├── ANO-R2.metadata.json │ ├── ANO-R2.notes │ ├── ANO-R3.1.table.json │ ├── ANO-R3.2.table.json │ ├── ANO-R3.metadata.json │ ├── ANO-R3.notes │ ├── ANO-RCC-MB.1.table.json │ ├── ANO-RCC-MB.metadata.json │ ├── ANO-RCC-MB.notes │ ├── ANO-RCC-VDZ.1.table.json │ ├── ANO-RCC-VDZ.metadata.json │ ├── ANO-RCC-VDZ.notes │ ├── ANO-RCC-VDZP.1.table.json │ ├── ANO-RCC-VDZP.metadata.json │ ├── ANO-RCC-VDZP.notes │ ├── ANO-RCC-VQZP.1.table.json │ ├── ANO-RCC-VQZP.metadata.json │ ├── ANO-RCC-VQZP.notes │ ├── ANO-RCC-VTZ.1.table.json │ ├── ANO-RCC-VTZ.metadata.json │ ├── ANO-RCC-VTZ.notes │ ├── ANO-RCC-VTZP.1.table.json │ ├── ANO-RCC-VTZP.metadata.json │ ├── ANO-RCC-VTZP.notes │ ├── ANO-RCC.0.table.json │ ├── ANO-RCC.1.table.json │ ├── ANO-RCC.metadata.json │ ├── ANO-RCC.notes │ ├── ANO-VT-DZ.1.table.json │ ├── ANO-VT-DZ.metadata.json │ ├── ANO-VT-QZ.1.table.json │ ├── ANO-VT-QZ.2.table.json │ ├── ANO-VT-QZ.metadata.json │ ├── ANO-VT-TZ.1.table.json │ ├── ANO-VT-TZ.metadata.json │ ├── CCJ-PV5Z.0.table.json │ ├── CCJ-PV5Z.metadata.json │ ├── CCJ-PV5Z.notes │ ├── CCJ-PVDZ.0.table.json │ ├── CCJ-PVDZ.metadata.json │ ├── CCJ-PVDZ.notes │ ├── CCJ-PVQZ.0.table.json │ ├── CCJ-PVQZ.metadata.json │ ├── CCJ-PVQZ.notes │ ├── CCJ-PVTZ.0.table.json │ ├── CCJ-PVTZ.metadata.json │ ├── CCJ-PVTZ.notes │ ├── CRENBL-ECP.0.table.json │ ├── CRENBL-ECP.metadata.json │ ├── CRENBL.0.table.json │ ├── CRENBL.metadata.json │ ├── CRENBL.notes │ ├── CRENBS-ECP.0.table.json │ ├── CRENBS-ECP.metadata.json │ ├── CRENBS.0.table.json │ ├── CRENBS.metadata.json │ ├── CRENBS.notes │ ├── Cologne_DKH2.0.table.json │ ├── Cologne_DKH2.metadata.json │ ├── Cologne_DKH2.notes │ ├── DFO+-NRLMOL.1.table.json │ ├── DFO+-NRLMOL.metadata.json │ ├── DFO-1-BHS.1.table.json │ ├── DFO-1-BHS.metadata.json │ ├── DFO-1.1.table.json │ ├── DFO-1.metadata.json │ ├── DFO-2.1.table.json │ ├── DFO-2.metadata.json │ ├── DFO-NRLMOL.1.table.json │ ├── DFO-NRLMOL.metadata.json │ ├── DGAUSS-A1COULOMB.0.table.json │ ├── DGAUSS-A1COULOMB.metadata.json │ ├── DGAUSS-A1COULOMB.notes │ ├── DGAUSS-A1EXCHANGE.0.table.json │ ├── DGAUSS-A1EXCHANGE.metadata.json │ ├── DGAUSS-A1EXCHANGE.notes │ ├── DGAUSS-A2COULOMB.0.table.json │ ├── DGAUSS-A2COULOMB.metadata.json │ ├── DGAUSS-A2COULOMB.notes │ ├── DGAUSS-A2EXCHANGE.0.table.json │ ├── DGAUSS-A2EXCHANGE.metadata.json │ ├── DGAUSS-A2EXCHANGE.notes │ ├── DGAUSS-DZVP.0.table.json │ ├── DGAUSS-DZVP.metadata.json │ ├── DGAUSS-DZVP.notes │ ├── DGAUSS-DZVP2.0.table.json │ ├── DGAUSS-DZVP2.metadata.json │ ├── DGAUSS-DZVP2.notes │ ├── DGAUSS-TZVP.0.table.json │ ├── DGAUSS-TZVP.metadata.json │ ├── DGAUSS-TZVP.notes │ ├── FANO-5Z.1.table.json │ ├── FANO-5Z.metadata.json │ ├── FANO-6Z.1.table.json │ ├── FANO-6Z.metadata.json │ ├── FANO-DZ.1.table.json │ ├── FANO-DZ.metadata.json │ ├── FANO-QZ.1.table.json │ ├── FANO-QZ.metadata.json │ ├── FANO-TZ.1.table.json │ ├── FANO-TZ.metadata.json │ ├── HGBS-5.1.table.json │ ├── HGBS-5.metadata.json │ ├── HGBS-7.1.table.json │ ├── HGBS-7.metadata.json │ ├── HGBS-9.1.table.json │ ├── HGBS-9.metadata.json │ ├── HGBSP1-5.1.table.json │ ├── HGBSP1-5.metadata.json │ ├── HGBSP1-7.1.table.json │ ├── HGBSP1-7.metadata.json │ ├── HGBSP1-9.1.table.json │ ├── HGBSP1-9.metadata.json │ ├── HGBSP2-5.1.table.json │ ├── HGBSP2-5.metadata.json │ ├── HGBSP2-7.1.table.json │ ├── HGBSP2-7.metadata.json │ ├── HGBSP2-9.1.table.json │ ├── HGBSP2-9.metadata.json │ ├── HGBSP3-5.1.table.json │ ├── HGBSP3-5.metadata.json │ ├── HGBSP3-7.1.table.json │ ├── HGBSP3-7.metadata.json │ ├── HGBSP3-9.1.table.json │ ├── HGBSP3-9.metadata.json │ ├── IGLOII.0.table.json │ ├── IGLOII.metadata.json │ ├── IGLOII.notes │ ├── IGLOIII.0.table.json │ ├── IGLOIII.metadata.json │ ├── IGLOIII.notes │ ├── LANL08+.0.table.json │ ├── LANL08+.metadata.json │ ├── LANL08+.notes │ ├── LANL08.0.table.json │ ├── LANL08.metadata.json │ ├── LANL08.notes │ ├── LANL08d.0.table.json │ ├── LANL08d.metadata.json │ ├── LANL08d.notes │ ├── LANL08f.0.table.json │ ├── LANL08f.metadata.json │ ├── LANL08f.notes │ ├── LANL2DZ-ECP.0.table.json │ ├── LANL2DZ-ECP.metadata.json │ ├── LANL2DZ.0.table.json │ ├── LANL2DZ.metadata.json │ ├── LANL2DZ.notes │ ├── LANL2DZdp.0.table.json │ ├── LANL2DZdp.metadata.json │ ├── LANL2DZdp.notes │ ├── LANL2TZ(f).0.table.json │ ├── LANL2TZ(f).metadata.json │ ├── LANL2TZ(f).notes │ ├── LANL2TZ+.0.table.json │ ├── LANL2TZ+.metadata.json │ ├── LANL2TZ+.notes │ ├── LANL2TZ.0.table.json │ ├── LANL2TZ.metadata.json │ ├── LANL2TZ.notes │ ├── METADATA.json │ ├── MIDI.0.table.json │ ├── MIDI.metadata.json │ ├── MIDI.notes │ ├── MIDIX.0.table.json │ ├── MIDIX.1.table.json │ ├── MIDIX.metadata.json │ ├── MIDIX.notes │ ├── MINI-scaled.0.table.json │ ├── MINI-scaled.metadata.json │ ├── MINI-scaled.notes │ ├── MINI.0.table.json │ ├── MINI.metadata.json │ ├── MINI.notes │ ├── MODIFIEDLANL2DZ.0.table.json │ ├── MODIFIEDLANL2DZ.metadata.json │ ├── MODIFIEDLANL2DZ.notes │ ├── NASA_ANO.0.table.json │ ├── NASA_ANO.metadata.json │ ├── NASA_ANO.notes │ ├── NASA_ANO2.0.table.json │ ├── NASA_ANO2.metadata.json │ ├── NASA_ANO2.notes │ ├── NASA_Ames_cc-pCV5Z.0.table.json │ ├── NASA_Ames_cc-pCV5Z.metadata.json │ ├── NASA_Ames_cc-pCV5Z.notes │ ├── NASA_Ames_cc-pCVQZ.0.table.json │ ├── NASA_Ames_cc-pCVQZ.metadata.json │ ├── NASA_Ames_cc-pCVQZ.notes │ ├── NASA_Ames_cc-pCVTZ.0.table.json │ ├── NASA_Ames_cc-pCVTZ.metadata.json │ ├── NASA_Ames_cc-pCVTZ.notes │ ├── NASA_Ames_cc-pV5Z.0.table.json │ ├── NASA_Ames_cc-pV5Z.metadata.json │ ├── NASA_Ames_cc-pV5Z.notes │ ├── NASA_Ames_cc-pVQZ.0.table.json │ ├── NASA_Ames_cc-pVQZ.metadata.json │ ├── NASA_Ames_cc-pVQZ.notes │ ├── NASA_Ames_cc-pVTZ.0.table.json │ ├── NASA_Ames_cc-pVTZ.metadata.json │ ├── NASA_Ames_cc-pVTZ.notes │ ├── NLO-V.0.table.json │ ├── NLO-V.metadata.json │ ├── NLO-V.notes │ ├── NMR-DKHTZ2P.0.table.json │ ├── NMR-DKHTZ2P.metadata.json │ ├── NMR-DKHTZ2P.notes │ ├── NOTES.acvxz-j │ ├── NOTES.ahlrichs │ ├── NOTES.ahlrichs_dhf │ ├── NOTES.ahlrichs_fit │ ├── NOTES.ahlrichs_x2c │ ├── NOTES.ano_claudino │ ├── NOTES.binning │ ├── NOTES.blaudeau │ ├── NOTES.ccj │ ├── NOTES.cologne │ ├── NOTES.crenb │ ├── NOTES.dfo │ ├── NOTES.dgauss │ ├── NOTES.dunning │ ├── NOTES.dunning_dk │ ├── NOTES.dunning_f12 │ ├── NOTES.dunning_fit │ ├── NOTES.dunning_hay │ ├── NOTES.dunning_pp │ ├── NOTES.huzinaga │ ├── NOTES.iglo │ ├── NOTES.jensen │ ├── NOTES.jgauss │ ├── NOTES.jorge │ ├── NOTES.lanl │ ├── NOTES.lehtola_emd │ ├── NOTES.lehtola_hgbs │ ├── NOTES.lehtola_sap │ ├── NOTES.paschoal │ ├── NOTES.pople │ ├── NOTES.ranasinghe │ ├── NOTES.sadlej │ ├── NOTES.sapporo │ ├── NOTES.sarc │ ├── NOTES.sauer_j │ ├── NOTES.sbkjc │ ├── NOTES.sto │ ├── NOTES.stuttgart │ ├── NOTES.truhlar │ ├── NOTES.ugbs │ ├── PARTRIDGE1.0.table.json │ ├── PARTRIDGE1.metadata.json │ ├── PARTRIDGE1.notes │ ├── PARTRIDGE2.0.table.json │ ├── PARTRIDGE2.metadata.json │ ├── PARTRIDGE2.notes │ ├── PARTRIDGE3.0.table.json │ ├── PARTRIDGE3.metadata.json │ ├── PARTRIDGE3.notes │ ├── PARTRIDGE4.0.table.json │ ├── PARTRIDGE4.metadata.json │ ├── PARTRIDGE4.notes │ ├── PSBKJC.0.table.json │ ├── PSBKJC.metadata.json │ ├── PSBKJC.notes │ ├── PT-MDZP.0.table.json │ ├── PT-MDZP.metadata.json │ ├── PT-MDZP.notes │ ├── REFERENCES.json │ ├── ROOS_ANO-DZ.0.table.json │ ├── ROOS_ANO-DZ.metadata.json │ ├── ROOS_ANO-DZ.notes │ ├── ROOS_ANO-TZ.0.table.json │ ├── ROOS_ANO-TZ.metadata.json │ ├── ROOS_ANO-TZ.notes │ ├── SADLEJ.0.table.json │ ├── SADLEJ.1.table.json │ ├── SADLEJ.metadata.json │ ├── SADLEJ.notes │ ├── SADLEJP.0.table.json │ ├── SADLEJP.1.table.json │ ├── SADLEJP.metadata.json │ ├── SADLEJP.notes │ ├── SARC-DKH2.0.table.json │ ├── SARC-DKH2.metadata.json │ ├── SARC-DKH2.notes │ ├── SARC-ZORA.0.table.json │ ├── SARC-ZORA.metadata.json │ ├── SARC-ZORA.notes │ ├── SARC2-QZV-DKH2-JKFIT.0.table.json │ ├── SARC2-QZV-DKH2-JKFIT.metadata.json │ ├── SARC2-QZV-DKH2-JKFIT.notes │ ├── SARC2-QZV-DKH2.0.table.json │ ├── SARC2-QZV-DKH2.metadata.json │ ├── SARC2-QZV-DKH2.notes │ ├── SARC2-QZV-ZORA-JKFIT.0.table.json │ ├── SARC2-QZV-ZORA-JKFIT.metadata.json │ ├── SARC2-QZV-ZORA-JKFIT.notes │ ├── SARC2-QZV-ZORA.0.table.json │ ├── SARC2-QZV-ZORA.metadata.json │ ├── SARC2-QZV-ZORA.notes │ ├── SARC2-QZVP-DKH2-JKFIT.0.table.json │ ├── SARC2-QZVP-DKH2-JKFIT.metadata.json │ ├── SARC2-QZVP-DKH2-JKFIT.notes │ ├── SARC2-QZVP-DKH2.0.table.json │ ├── SARC2-QZVP-DKH2.metadata.json │ ├── SARC2-QZVP-DKH2.notes │ ├── SARC2-QZVP-ZORA-JKFIT.0.table.json │ ├── SARC2-QZVP-ZORA-JKFIT.metadata.json │ ├── SARC2-QZVP-ZORA-JKFIT.notes │ ├── SARC2-QZVP-ZORA.0.table.json │ ├── SARC2-QZVP-ZORA.metadata.json │ ├── SARC2-QZVP-ZORA.notes │ ├── SBKJC-ECP.0.table.json │ ├── SBKJC-ECP.metadata.json │ ├── SBKJC-ECP.notes │ ├── SBKJC-VDZ.0.table.json │ ├── SBKJC-VDZ.metadata.json │ ├── SBKJC-VDZ.notes │ ├── SBKJCPOLARIZEDP2D-LFK.0.table.json │ ├── SBKJCPOLARIZEDP2D-LFK.metadata.json │ ├── SBKJCPOLARIZEDP2D-LFK.notes │ ├── SBO4-DZ(d,p)-3G.1.table.json │ ├── SBO4-DZ(d,p)-3G.metadata.json │ ├── SBO4-DZ(d,p)-3G.notes │ ├── SBO4-SZ-3G.1.table.json │ ├── SBO4-SZ-3G.metadata.json │ ├── STO-2G.0.table.json │ ├── STO-2G.1.table.json │ ├── STO-2G.metadata.json │ ├── STO-2G.notes │ ├── STO-3G.0.table.json │ ├── STO-3G.1.table.json │ ├── STO-3G.metadata.json │ ├── STO-3G.notes │ ├── STO-3GS.0.table.json │ ├── STO-3GS.1.table.json │ ├── STO-3GS.metadata.json │ ├── STO-4G.1.table.json │ ├── STO-4G.metadata.json │ ├── STO-5G.1.table.json │ ├── STO-5G.metadata.json │ ├── STO-6G.0.table.json │ ├── STO-6G.1.table.json │ ├── STO-6G.metadata.json │ ├── STO-6G.notes │ ├── STUTTGART_RLC-ECP.0.table.json │ ├── STUTTGART_RLC-ECP.metadata.json │ ├── STUTTGART_RLC-ECP.notes │ ├── STUTTGART_RLC.0.table.json │ ├── STUTTGART_RLC.metadata.json │ ├── STUTTGART_RLC.notes │ ├── STUTTGART_RSC97-ECP.0.table.json │ ├── STUTTGART_RSC97-ECP.metadata.json │ ├── STUTTGART_RSC97-ECP.notes │ ├── STUTTGART_RSC97.0.table.json │ ├── STUTTGART_RSC97.metadata.json │ ├── STUTTGART_RSC97.notes │ ├── STUTTGART_RSC_ANO.0.table.json │ ├── STUTTGART_RSC_ANO.metadata.json │ ├── STUTTGART_RSC_ANO.notes │ ├── STUTTGART_RSC_SegECP.0.table.json │ ├── STUTTGART_RSC_SegECP.metadata.json │ ├── STUTTGART_RSC_SegECP.notes │ ├── Sapporo-DKH3-DZP-2012-diffuse.1.table.json │ ├── Sapporo-DKH3-DZP-2012-diffuse.metadata.json │ ├── Sapporo-DKH3-DZP-2012-diffuse.notes │ ├── Sapporo-DKH3-DZP-2012.1.table.json │ ├── Sapporo-DKH3-DZP-2012.metadata.json │ ├── Sapporo-DKH3-DZP-2012.notes │ ├── Sapporo-DKH3-DZP-diffuse.1.table.json │ ├── Sapporo-DKH3-DZP-diffuse.metadata.json │ ├── Sapporo-DKH3-DZP-diffuse.notes │ ├── Sapporo-DKH3-DZP.1.table.json │ ├── Sapporo-DKH3-DZP.metadata.json │ ├── Sapporo-DKH3-DZP.notes │ ├── Sapporo-DKH3-QZP-2012-diffuse.1.table.json │ ├── Sapporo-DKH3-QZP-2012-diffuse.metadata.json │ ├── Sapporo-DKH3-QZP-2012-diffuse.notes │ ├── Sapporo-DKH3-QZP-2012.1.table.json │ ├── Sapporo-DKH3-QZP-2012.metadata.json │ ├── Sapporo-DKH3-QZP-2012.notes │ ├── Sapporo-DKH3-QZP-diffuse.1.table.json │ ├── Sapporo-DKH3-QZP-diffuse.metadata.json │ ├── Sapporo-DKH3-QZP-diffuse.notes │ ├── Sapporo-DKH3-QZP.1.table.json │ ├── Sapporo-DKH3-QZP.metadata.json │ ├── Sapporo-DKH3-QZP.notes │ ├── Sapporo-DKH3-TZP-2012-diffuse.1.table.json │ ├── Sapporo-DKH3-TZP-2012-diffuse.metadata.json │ ├── Sapporo-DKH3-TZP-2012-diffuse.notes │ ├── Sapporo-DKH3-TZP-2012.1.table.json │ ├── Sapporo-DKH3-TZP-2012.metadata.json │ ├── Sapporo-DKH3-TZP-2012.notes │ ├── Sapporo-DKH3-TZP-diffuse.1.table.json │ ├── Sapporo-DKH3-TZP-diffuse.metadata.json │ ├── Sapporo-DKH3-TZP-diffuse.notes │ ├── Sapporo-DKH3-TZP.1.table.json │ ├── Sapporo-DKH3-TZP.metadata.json │ ├── Sapporo-DKH3-TZP.notes │ ├── Sapporo-DZP-2012-diffuse.1.table.json │ ├── Sapporo-DZP-2012-diffuse.metadata.json │ ├── Sapporo-DZP-2012-diffuse.notes │ ├── Sapporo-DZP-2012.1.table.json │ ├── Sapporo-DZP-2012.metadata.json │ ├── Sapporo-DZP-2012.notes │ ├── Sapporo-DZP-diffuse.1.table.json │ ├── Sapporo-DZP-diffuse.metadata.json │ ├── Sapporo-DZP-diffuse.notes │ ├── Sapporo-DZP.1.table.json │ ├── Sapporo-DZP.metadata.json │ ├── Sapporo-DZP.notes │ ├── Sapporo-QZP-2012-diffuse.1.table.json │ ├── Sapporo-QZP-2012-diffuse.metadata.json │ ├── Sapporo-QZP-2012-diffuse.notes │ ├── Sapporo-QZP-2012.1.table.json │ ├── Sapporo-QZP-2012.metadata.json │ ├── Sapporo-QZP-2012.notes │ ├── Sapporo-QZP-diffuse.1.table.json │ ├── Sapporo-QZP-diffuse.metadata.json │ ├── Sapporo-QZP-diffuse.notes │ ├── Sapporo-QZP.1.table.json │ ├── Sapporo-QZP.metadata.json │ ├── Sapporo-QZP.notes │ ├── Sapporo-TZP-2012-diffuse.1.table.json │ ├── Sapporo-TZP-2012-diffuse.metadata.json │ ├── Sapporo-TZP-2012-diffuse.notes │ ├── Sapporo-TZP-2012.1.table.json │ ├── Sapporo-TZP-2012.metadata.json │ ├── Sapporo-TZP-2012.notes │ ├── Sapporo-TZP-diffuse.1.table.json │ ├── Sapporo-TZP-diffuse.metadata.json │ ├── Sapporo-TZP-diffuse.notes │ ├── Sapporo-TZP.1.table.json │ ├── Sapporo-TZP.metadata.json │ ├── Sapporo-TZP.notes │ ├── UGBS.0.table.json │ ├── UGBS.metadata.json │ ├── UGBS.notes │ ├── WTBS.0.table.json │ ├── WTBS.metadata.json │ ├── WTBS.notes │ ├── acv2z-J.1.table.json │ ├── acv2z-J.metadata.json │ ├── acv3z-J.1.table.json │ ├── acv3z-J.metadata.json │ ├── acv4z-J.1.table.json │ ├── acv4z-J.metadata.json │ ├── acvxz-j │ │ ├── acv2z-J.1.element.json │ │ ├── acv2z-J.1.json │ │ ├── acv3z-J.1.element.json │ │ ├── acv3z-J.1.json │ │ ├── acv4z-J.1.element.json │ │ └── acv4z-J.1.json │ ├── admm-1.1.table.json │ ├── admm-1.metadata.json │ ├── admm-2.1.table.json │ ├── admm-2.metadata.json │ ├── admm-3.1.table.json │ ├── admm-3.metadata.json │ ├── ahlrichs │ │ ├── ECP │ │ │ └── def2-ECP.1.json │ │ ├── QZV │ │ │ ├── def2-QZVP-add.1.json │ │ │ ├── def2-QZVP-base.1.json │ │ │ ├── def2-QZVPD-add.1.json │ │ │ └── def2-QZVPP-add.1.json │ │ ├── SV │ │ │ ├── def2-SV(P)-add.1.json │ │ │ ├── def2-SV-base.1.json │ │ │ ├── def2-SVP-add.1.json │ │ │ └── def2-SVPD-add.1.json │ │ ├── TZV │ │ │ ├── def2-TZVP-add.1.json │ │ │ ├── def2-TZVP-base.1.json │ │ │ ├── def2-TZVPD-add.1.json │ │ │ ├── def2-TZVPP-add.1.json │ │ │ └── def2-TZVPPD-add.1.json │ │ ├── bse_v0 │ │ │ ├── QZV │ │ │ │ ├── def2-QZVP-add.0.json │ │ │ │ ├── def2-QZVP-base.0.json │ │ │ │ ├── def2-QZVPD-base.0.json │ │ │ │ └── def2-QZVPP-add.0.json │ │ │ ├── SV │ │ │ │ └── def2-SV-base.0.json │ │ │ ├── TZV │ │ │ │ └── def2-TZVP-base.0.json │ │ │ ├── ahlrichs │ │ │ │ ├── AHLRICHS-polarization.0.json │ │ │ │ ├── AHLRICHS_PVDZ.0.element.json │ │ │ │ ├── AHLRICHS_TZV.0.element.json │ │ │ │ ├── AHLRICHS_TZV.0.json │ │ │ │ ├── AHLRICHS_VDZ.0.element.json │ │ │ │ ├── AHLRICHS_VDZ.0.json │ │ │ │ ├── AHLRICHS_VTZ.0.element.json │ │ │ │ └── AHLRICHS_VTZ.0.json │ │ │ ├── def2-QZVP.0.element.json │ │ │ ├── def2-QZVPD.0.element.json │ │ │ ├── def2-QZVPP.0.element.json │ │ │ ├── def2-QZVPPD.0.element.json │ │ │ ├── def2-SV(P).0.element.json │ │ │ ├── def2-SVPD.0.element.json │ │ │ ├── def2-TZVP.0.element.json │ │ │ ├── def2-TZVPD.0.element.json │ │ │ └── def2-TZVPPD.0.element.json │ │ ├── def2-ECP.1.element.json │ │ ├── def2-QZVP.1.element.json │ │ ├── def2-QZVPD.1.element.json │ │ ├── def2-QZVPP.1.element.json │ │ ├── def2-QZVPPD.1.element.json │ │ ├── def2-SV(P).1.element.json │ │ ├── def2-SVP.1.element.json │ │ ├── def2-SVPD.1.element.json │ │ ├── def2-TZVP.1.element.json │ │ ├── def2-TZVPD.1.element.json │ │ ├── def2-TZVPP.1.element.json │ │ ├── def2-TZVPPD.1.element.json │ │ ├── def2-mtzvp.1.element.json │ │ ├── def2-mtzvp.1.json │ │ ├── def2-mtzvpp-rij.1.element.json │ │ ├── def2-mtzvpp-rij.1.json │ │ ├── def2-mtzvpp.1.element.json │ │ └── def2-mtzvpp.1.json │ ├── ahlrichs_dhf │ │ └── bse_v0 │ │ │ ├── dhf-ECP.0.element.json │ │ │ ├── dhf-ECP.0.json │ │ │ ├── dhf-QZVP.0.element.json │ │ │ ├── dhf-QZVP.0.json │ │ │ ├── dhf-QZVPP.0.element.json │ │ │ ├── dhf-QZVPP.0.json │ │ │ ├── dhf-SV(P).0.element.json │ │ │ ├── dhf-SV(P).0.json │ │ │ ├── dhf-SVP.0.element.json │ │ │ ├── dhf-SVP.0.json │ │ │ ├── dhf-TZVP.0.element.json │ │ │ ├── dhf-TZVP.0.json │ │ │ ├── dhf-TZVPP.0.element.json │ │ │ └── dhf-TZVPP.0.json │ ├── ahlrichs_fit │ │ ├── def2-QZVPP-RIFIT.1.element.json │ │ ├── def2-QZVPP-RIFIT.1.json │ │ ├── def2-QZVPPD-RIFIT-add.1.json │ │ ├── def2-QZVPPD-RIFIT.1.element.json │ │ ├── def2-SV(P)-JKFIT.1.element.json │ │ ├── def2-SV(P)-JKFIT.1.json │ │ ├── def2-SV(P)-RIFIT.1.element.json │ │ ├── def2-SV(P)-RIFIT.1.json │ │ ├── def2-SVP-RIFIT.1.element.json │ │ ├── def2-SVP-RIFIT.1.json │ │ ├── def2-SVPD-RIFIT-add.1.json │ │ ├── def2-SVPD-RIFIT.1.element.json │ │ ├── def2-TZVP-RIFIT.1.element.json │ │ ├── def2-TZVP-RIFIT.1.json │ │ ├── def2-TZVPD-RIFIT-add.1.json │ │ ├── def2-TZVPD-RIFIT.1.element.json │ │ ├── def2-TZVPP-RIFIT.1.element.json │ │ ├── def2-TZVPP-RIFIT.1.json │ │ ├── def2-TZVPPD-RIFIT.1.element.json │ │ ├── def2-universal-JFIT.1.element.json │ │ ├── def2-universal-JFIT.1.json │ │ ├── def2-universal-JKFIT.1.element.json │ │ └── def2-universal-JKFIT.1.json │ ├── ahlrichs_x2c │ │ ├── bse_v0 │ │ │ ├── x2c-JFIT.0.element.json │ │ │ ├── x2c-JFIT.0.json │ │ │ ├── x2c-SV(P)all-2c.0.element.json │ │ │ ├── x2c-SV(P)all-2c.0.json │ │ │ ├── x2c-SV(P)all.0.element.json │ │ │ ├── x2c-SV(P)all.0.json │ │ │ ├── x2c-SVPall-2c.0.element.json │ │ │ ├── x2c-SVPall-2c.0.json │ │ │ ├── x2c-SVPall.0.element.json │ │ │ ├── x2c-SVPall.0.json │ │ │ ├── x2c-TZVPPall-2c.0.element.json │ │ │ ├── x2c-TZVPPall-2c.0.json │ │ │ ├── x2c-TZVPPall.0.element.json │ │ │ ├── x2c-TZVPPall.0.json │ │ │ ├── x2c-TZVPall-2c.0.element.json │ │ │ ├── x2c-TZVPall-2c.0.json │ │ │ ├── x2c-TZVPall.0.element.json │ │ │ └── x2c-TZVPall.0.json │ │ ├── x2c-JFIT.1.element.json │ │ ├── x2c-JFIT.1.json │ │ ├── x2c-QZVPPall-2c-s.1.element.json │ │ ├── x2c-QZVPPall-2c-s.1.json │ │ ├── x2c-QZVPPall-2c.1.element.json │ │ ├── x2c-QZVPPall-2c.1.json │ │ ├── x2c-QZVPPall-s.1.element.json │ │ ├── x2c-QZVPPall-s.1.json │ │ ├── x2c-QZVPPall.1.element.json │ │ ├── x2c-QZVPPall.1.json │ │ ├── x2c-QZVPall-2c-s.1.element.json │ │ ├── x2c-QZVPall-2c-s.1.json │ │ ├── x2c-QZVPall-2c.1.element.json │ │ ├── x2c-QZVPall-2c.1.json │ │ ├── x2c-QZVPall-s.1.element.json │ │ ├── x2c-QZVPall-s.1.json │ │ ├── x2c-QZVPall.1.element.json │ │ ├── x2c-QZVPall.1.json │ │ ├── x2c-SV(P)all-s.1.element.json │ │ ├── x2c-SV(P)all-s.1.json │ │ ├── x2c-SVPall-s.1.element.json │ │ ├── x2c-SVPall-s.1.json │ │ ├── x2c-TZVPPall-s.1.element.json │ │ ├── x2c-TZVPPall-s.1.json │ │ ├── x2c-TZVPall-s.1.element.json │ │ └── x2c-TZVPall-s.1.json │ ├── ano-pV5Z.1.table.json │ ├── ano-pV5Z.metadata.json │ ├── ano-pVDZ.1.table.json │ ├── ano-pVDZ.metadata.json │ ├── ano-pVQZ.1.table.json │ ├── ano-pVQZ.metadata.json │ ├── ano-pVTZ.1.table.json │ ├── ano-pVTZ.metadata.json │ ├── ano │ │ ├── ANO-DK3.1.element.json │ │ ├── ANO-DK3.1.json │ │ ├── ANO-R.1.element.json │ │ ├── ANO-R.1.json │ │ ├── ANO-R.2.element.json │ │ ├── ANO-R.2.json │ │ ├── ANO-R0.1.element.json │ │ ├── ANO-R0.1.json │ │ ├── ANO-R0.2.element.json │ │ ├── ANO-R0.2.json │ │ ├── ANO-R1.1.element.json │ │ ├── ANO-R1.1.json │ │ ├── ANO-R1.2.element.json │ │ ├── ANO-R1.2.json │ │ ├── ANO-R2.1.element.json │ │ ├── ANO-R2.1.json │ │ ├── ANO-R2.2.element.json │ │ ├── ANO-R2.2.json │ │ ├── ANO-R3.1.element.json │ │ ├── ANO-R3.1.json │ │ ├── ANO-R3.2.element.json │ │ ├── ANO-R3.2.json │ │ ├── ANO-RCC-MB.1.element.json │ │ ├── ANO-RCC-MB.1.json │ │ ├── ANO-RCC-VDZ.1.element.json │ │ ├── ANO-RCC-VDZ.1.json │ │ ├── ANO-RCC-VDZP.1.element.json │ │ ├── ANO-RCC-VDZP.1.json │ │ ├── ANO-RCC-VQZP.1.element.json │ │ ├── ANO-RCC-VQZP.1.json │ │ ├── ANO-RCC-VTZ.1.element.json │ │ ├── ANO-RCC-VTZ.1.json │ │ ├── ANO-RCC-VTZP.1.element.json │ │ ├── ANO-RCC-VTZP.1.json │ │ ├── ANO-RCC.1.element.json │ │ ├── ANO-RCC.1.json │ │ ├── ano-pV5Z.1.element.json │ │ ├── ano-pV5Z.1.json │ │ ├── ano-pVDZ.1.element.json │ │ ├── ano-pVDZ.1.json │ │ ├── ano-pVQZ.1.element.json │ │ ├── ano-pVQZ.1.json │ │ ├── ano-pVTZ.1.element.json │ │ ├── ano-pVTZ.1.json │ │ ├── aug-ano-pV5Z.1.element.json │ │ ├── aug-ano-pV5Z.1.json │ │ ├── aug-ano-pVDZ.1.element.json │ │ ├── aug-ano-pVDZ.1.json │ │ ├── aug-ano-pVQZ.1.element.json │ │ ├── aug-ano-pVQZ.1.json │ │ ├── aug-ano-pVTZ.1.element.json │ │ ├── aug-ano-pVTZ.1.json │ │ ├── bse_v0 │ │ │ ├── ANO-RCC.0.element.json │ │ │ ├── ANO-RCC.0.json │ │ │ ├── NASA_ANO.0.element.json │ │ │ ├── NASA_ANO.0.json │ │ │ ├── NASA_ANO2.0.element.json │ │ │ ├── NASA_ANO2.0.json │ │ │ ├── ROOS_ANO-DZ.0.element.json │ │ │ ├── ROOS_ANO-DZ.0.json │ │ │ ├── ROOS_ANO-TZ-add.0.json │ │ │ ├── ROOS_ANO-TZ.0.element.json │ │ │ └── ROOS_ANO-TZ.0.json │ │ ├── saug-ano-pV5Z.1.element.json │ │ ├── saug-ano-pV5Z.1.json │ │ ├── saug-ano-pVDZ.1.element.json │ │ ├── saug-ano-pVDZ.1.json │ │ ├── saug-ano-pVQZ.1.element.json │ │ ├── saug-ano-pVQZ.1.json │ │ ├── saug-ano-pVTZ.1.element.json │ │ └── saug-ano-pVTZ.1.json │ ├── ano_claudino │ │ ├── ANO-VT-DZ.1.element.json │ │ ├── ANO-VT-DZ.1.json │ │ ├── ANO-VT-QZ.1.element.json │ │ ├── ANO-VT-QZ.1.json │ │ ├── ANO-VT-QZ.2.element.json │ │ ├── ANO-VT-QZ.2.json │ │ ├── ANO-VT-TZ.1.element.json │ │ ├── ANO-VT-TZ.1.json │ │ ├── FANO-5Z.1.element.json │ │ ├── FANO-5Z.1.json │ │ ├── FANO-6Z.1.element.json │ │ ├── FANO-6Z.1.json │ │ ├── FANO-DZ.1.element.json │ │ ├── FANO-DZ.1.json │ │ ├── FANO-QZ.1.element.json │ │ ├── FANO-QZ.1.json │ │ ├── FANO-TZ.1.element.json │ │ └── FANO-TZ.1.json │ ├── apr-cc-pVQ+dZ.0.table.json │ ├── apr-cc-pVQ+dZ.metadata.json │ ├── apr-cc-pVQ+dZ.notes │ ├── asigmaDZ.1.table.json │ ├── asigmaDZ.metadata.json │ ├── asigmaQZ.1.table.json │ ├── asigmaQZ.metadata.json │ ├── asigmaTZ.1.table.json │ ├── asigmaTZ.metadata.json │ ├── aug-admm-1.1.table.json │ ├── aug-admm-1.metadata.json │ ├── aug-admm-2.1.table.json │ ├── aug-admm-2.metadata.json │ ├── aug-admm-3.1.table.json │ ├── aug-admm-3.metadata.json │ ├── aug-ano-pV5Z.1.table.json │ ├── aug-ano-pV5Z.metadata.json │ ├── aug-ano-pVDZ.1.table.json │ ├── aug-ano-pVDZ.metadata.json │ ├── aug-ano-pVQZ.1.table.json │ ├── aug-ano-pVQZ.metadata.json │ ├── aug-ano-pVTZ.1.table.json │ ├── aug-ano-pVTZ.metadata.json │ ├── aug-cc-pCV5Z.0.table.json │ ├── aug-cc-pCV5Z.metadata.json │ ├── aug-cc-pCV5Z.notes │ ├── aug-cc-pCVDZ-DK.0.table.json │ ├── aug-cc-pCVDZ-DK.metadata.json │ ├── aug-cc-pCVDZ.0.table.json │ ├── aug-cc-pCVDZ.metadata.json │ ├── aug-cc-pCVDZ.notes │ ├── aug-cc-pCVQZ-DK.0.table.json │ ├── aug-cc-pCVQZ-DK.metadata.json │ ├── aug-cc-pCVQZ.0.table.json │ ├── aug-cc-pCVQZ.metadata.json │ ├── aug-cc-pCVQZ.notes │ ├── aug-cc-pCVTZ-DK.0.table.json │ ├── aug-cc-pCVTZ-DK.metadata.json │ ├── aug-cc-pCVTZ.0.table.json │ ├── aug-cc-pCVTZ.metadata.json │ ├── aug-cc-pCVTZ.notes │ ├── aug-cc-pV5+dZ.0.table.json │ ├── aug-cc-pV5+dZ.1.table.json │ ├── aug-cc-pV5+dZ.metadata.json │ ├── aug-cc-pV5+dZ.notes │ ├── aug-cc-pV5Z-DK.0.table.json │ ├── aug-cc-pV5Z-DK.metadata.json │ ├── aug-cc-pV5Z-DK.notes │ ├── aug-cc-pV5Z-OPTRI.0.table.json │ ├── aug-cc-pV5Z-OPTRI.metadata.json │ ├── aug-cc-pV5Z-OPTRI.notes │ ├── aug-cc-pV5Z-PP-OPTRI.0.table.json │ ├── aug-cc-pV5Z-PP-OPTRI.metadata.json │ ├── aug-cc-pV5Z-PP-OPTRI.notes │ ├── aug-cc-pV5Z-PP-RIFIT.0.table.json │ ├── aug-cc-pV5Z-PP-RIFIT.metadata.json │ ├── aug-cc-pV5Z-PP-RIFIT.notes │ ├── aug-cc-pV5Z-PP.0.table.json │ ├── aug-cc-pV5Z-PP.metadata.json │ ├── aug-cc-pV5Z-PP.notes │ ├── aug-cc-pV5Z-RIFIT.0.table.json │ ├── aug-cc-pV5Z-RIFIT.1.table.json │ ├── aug-cc-pV5Z-RIFIT.metadata.json │ ├── aug-cc-pV5Z-RIFIT.notes │ ├── aug-cc-pV5Z.0.table.json │ ├── aug-cc-pV5Z.1.table.json │ ├── aug-cc-pV5Z.metadata.json │ ├── aug-cc-pV5Z.notes │ ├── aug-cc-pV6Z-RIFIT.0.table.json │ ├── aug-cc-pV6Z-RIFIT.1.table.json │ ├── aug-cc-pV6Z-RIFIT.metadata.json │ ├── aug-cc-pV6Z.0.table.json │ ├── aug-cc-pV6Z.1.table.json │ ├── aug-cc-pV6Z.metadata.json │ ├── aug-cc-pV6Z.notes │ ├── aug-cc-pV7Z.0.table.json │ ├── aug-cc-pV7Z.metadata.json │ ├── aug-cc-pV7Z.notes │ ├── aug-cc-pVD+dZ.0.table.json │ ├── aug-cc-pVD+dZ.1.table.json │ ├── aug-cc-pVD+dZ.metadata.json │ ├── aug-cc-pVD+dZ.notes │ ├── aug-cc-pVDZ-DK.0.table.json │ ├── aug-cc-pVDZ-DK.metadata.json │ ├── aug-cc-pVDZ-DK.notes │ ├── aug-cc-pVDZ-DK3.1.table.json │ ├── aug-cc-pVDZ-DK3.metadata.json │ ├── aug-cc-pVDZ-OPTRI.0.table.json │ ├── aug-cc-pVDZ-OPTRI.metadata.json │ ├── aug-cc-pVDZ-OPTRI.notes │ ├── aug-cc-pVDZ-PP-OPTRI.0.table.json │ ├── aug-cc-pVDZ-PP-OPTRI.metadata.json │ ├── aug-cc-pVDZ-PP-OPTRI.notes │ ├── aug-cc-pVDZ-PP-RIFIT.0.table.json │ ├── aug-cc-pVDZ-PP-RIFIT.metadata.json │ ├── aug-cc-pVDZ-PP-RIFIT.notes │ ├── aug-cc-pVDZ-PP.0.table.json │ ├── aug-cc-pVDZ-PP.metadata.json │ ├── aug-cc-pVDZ-PP.notes │ ├── aug-cc-pVDZ-RIFIT.0.table.json │ ├── aug-cc-pVDZ-RIFIT.1.table.json │ ├── aug-cc-pVDZ-RIFIT.metadata.json │ ├── aug-cc-pVDZ-X2C.1.table.json │ ├── aug-cc-pVDZ-X2C.metadata.json │ ├── aug-cc-pVDZ.0.table.json │ ├── aug-cc-pVDZ.1.table.json │ ├── aug-cc-pVDZ.metadata.json │ ├── aug-cc-pVDZ.notes │ ├── aug-cc-pVQ+dZ.0.table.json │ ├── aug-cc-pVQ+dZ.1.table.json │ ├── aug-cc-pVQ+dZ.metadata.json │ ├── aug-cc-pVQ+dZ.notes │ ├── aug-cc-pVQZ-DK.0.table.json │ ├── aug-cc-pVQZ-DK.metadata.json │ ├── aug-cc-pVQZ-DK.notes │ ├── aug-cc-pVQZ-DK3.1.table.json │ ├── aug-cc-pVQZ-DK3.metadata.json │ ├── aug-cc-pVQZ-OPTRI.0.table.json │ ├── aug-cc-pVQZ-OPTRI.metadata.json │ ├── aug-cc-pVQZ-OPTRI.notes │ ├── aug-cc-pVQZ-PP-OPTRI.0.table.json │ ├── aug-cc-pVQZ-PP-OPTRI.metadata.json │ ├── aug-cc-pVQZ-PP-OPTRI.notes │ ├── aug-cc-pVQZ-PP-RIFIT.0.table.json │ ├── aug-cc-pVQZ-PP-RIFIT.metadata.json │ ├── aug-cc-pVQZ-PP-RIFIT.notes │ ├── aug-cc-pVQZ-PP.0.table.json │ ├── aug-cc-pVQZ-PP.metadata.json │ ├── aug-cc-pVQZ-PP.notes │ ├── aug-cc-pVQZ-RIFIT.0.table.json │ ├── aug-cc-pVQZ-RIFIT.1.table.json │ ├── aug-cc-pVQZ-RIFIT.metadata.json │ ├── aug-cc-pVQZ-RIFIT.notes │ ├── aug-cc-pVQZ-X2C.1.table.json │ ├── aug-cc-pVQZ-X2C.metadata.json │ ├── aug-cc-pVQZ.0.table.json │ ├── aug-cc-pVQZ.1.table.json │ ├── aug-cc-pVQZ.metadata.json │ ├── aug-cc-pVQZ.notes │ ├── aug-cc-pVT+dZ.0.table.json │ ├── aug-cc-pVT+dZ.1.table.json │ ├── aug-cc-pVT+dZ.metadata.json │ ├── aug-cc-pVT+dZ.notes │ ├── aug-cc-pVTZ-DK.0.table.json │ ├── aug-cc-pVTZ-DK.metadata.json │ ├── aug-cc-pVTZ-DK.notes │ ├── aug-cc-pVTZ-DK3.1.table.json │ ├── aug-cc-pVTZ-DK3.metadata.json │ ├── aug-cc-pVTZ-J.0.table.json │ ├── aug-cc-pVTZ-J.metadata.json │ ├── aug-cc-pVTZ-J.notes │ ├── aug-cc-pVTZ-OPTRI.0.table.json │ ├── aug-cc-pVTZ-OPTRI.metadata.json │ ├── aug-cc-pVTZ-OPTRI.notes │ ├── aug-cc-pVTZ-PP-OPTRI.0.table.json │ ├── aug-cc-pVTZ-PP-OPTRI.metadata.json │ ├── aug-cc-pVTZ-PP-OPTRI.notes │ ├── aug-cc-pVTZ-PP-RIFIT.0.table.json │ ├── aug-cc-pVTZ-PP-RIFIT.metadata.json │ ├── aug-cc-pVTZ-PP-RIFIT.notes │ ├── aug-cc-pVTZ-PP.0.table.json │ ├── aug-cc-pVTZ-PP.metadata.json │ ├── aug-cc-pVTZ-PP.notes │ ├── aug-cc-pVTZ-RIFIT.0.table.json │ ├── aug-cc-pVTZ-RIFIT.1.table.json │ ├── aug-cc-pVTZ-RIFIT.metadata.json │ ├── aug-cc-pVTZ-RIFIT.notes │ ├── aug-cc-pVTZ-X2C.1.table.json │ ├── aug-cc-pVTZ-X2C.metadata.json │ ├── aug-cc-pVTZ.0.table.json │ ├── aug-cc-pVTZ.1.table.json │ ├── aug-cc-pVTZ.metadata.json │ ├── aug-cc-pVTZ.notes │ ├── aug-cc-pwCV5Z-DK.0.table.json │ ├── aug-cc-pwCV5Z-DK.metadata.json │ ├── aug-cc-pwCV5Z-DK.notes │ ├── aug-cc-pwCV5Z-PP-OPTRI.0.table.json │ ├── aug-cc-pwCV5Z-PP-OPTRI.metadata.json │ ├── aug-cc-pwCV5Z-PP-OPTRI.notes │ ├── aug-cc-pwCV5Z-PP-RIFIT.0.table.json │ ├── aug-cc-pwCV5Z-PP-RIFIT.metadata.json │ ├── aug-cc-pwCV5Z-PP-RIFIT.notes │ ├── aug-cc-pwCV5Z-PP.0.table.json │ ├── aug-cc-pwCV5Z-PP.metadata.json │ ├── aug-cc-pwCV5Z-PP.notes │ ├── aug-cc-pwCV5Z-RIFIT.0.table.json │ ├── aug-cc-pwCV5Z-RIFIT.1.table.json │ ├── aug-cc-pwCV5Z-RIFIT.metadata.json │ ├── aug-cc-pwCV5Z.0.table.json │ ├── aug-cc-pwCV5Z.metadata.json │ ├── aug-cc-pwCV5Z.notes │ ├── aug-cc-pwCVDZ-DK3.1.table.json │ ├── aug-cc-pwCVDZ-DK3.metadata.json │ ├── aug-cc-pwCVDZ-PP-OPTRI.0.table.json │ ├── aug-cc-pwCVDZ-PP-OPTRI.metadata.json │ ├── aug-cc-pwCVDZ-PP-OPTRI.notes │ ├── aug-cc-pwCVDZ-PP-RIFIT.0.table.json │ ├── aug-cc-pwCVDZ-PP-RIFIT.metadata.json │ ├── aug-cc-pwCVDZ-PP-RIFIT.notes │ ├── aug-cc-pwCVDZ-PP.0.table.json │ ├── aug-cc-pwCVDZ-PP.metadata.json │ ├── aug-cc-pwCVDZ-PP.notes │ ├── aug-cc-pwCVDZ-RIFIT.0.table.json │ ├── aug-cc-pwCVDZ-RIFIT.1.table.json │ ├── aug-cc-pwCVDZ-RIFIT.metadata.json │ ├── aug-cc-pwCVDZ-X2C.1.table.json │ ├── aug-cc-pwCVDZ-X2C.metadata.json │ ├── aug-cc-pwCVDZ.0.table.json │ ├── aug-cc-pwCVDZ.metadata.json │ ├── aug-cc-pwCVDZ.notes │ ├── aug-cc-pwCVQZ-DK.0.table.json │ ├── aug-cc-pwCVQZ-DK.metadata.json │ ├── aug-cc-pwCVQZ-DK.notes │ ├── aug-cc-pwCVQZ-DK3.1.table.json │ ├── aug-cc-pwCVQZ-DK3.metadata.json │ ├── aug-cc-pwCVQZ-PP-OPTRI.0.table.json │ ├── aug-cc-pwCVQZ-PP-OPTRI.metadata.json │ ├── aug-cc-pwCVQZ-PP-OPTRI.notes │ ├── aug-cc-pwCVQZ-PP-RIFIT.0.table.json │ ├── aug-cc-pwCVQZ-PP-RIFIT.metadata.json │ ├── aug-cc-pwCVQZ-PP-RIFIT.notes │ ├── aug-cc-pwCVQZ-PP.0.table.json │ ├── aug-cc-pwCVQZ-PP.metadata.json │ ├── aug-cc-pwCVQZ-PP.notes │ ├── aug-cc-pwCVQZ-RIFIT.0.table.json │ ├── aug-cc-pwCVQZ-RIFIT.1.table.json │ ├── aug-cc-pwCVQZ-RIFIT.metadata.json │ ├── aug-cc-pwCVQZ-X2C.1.table.json │ ├── aug-cc-pwCVQZ-X2C.metadata.json │ ├── aug-cc-pwCVQZ.0.table.json │ ├── aug-cc-pwCVQZ.metadata.json │ ├── aug-cc-pwCVQZ.notes │ ├── aug-cc-pwCVTZ-DK.0.table.json │ ├── aug-cc-pwCVTZ-DK.metadata.json │ ├── aug-cc-pwCVTZ-DK.notes │ ├── aug-cc-pwCVTZ-DK3.1.table.json │ ├── aug-cc-pwCVTZ-DK3.metadata.json │ ├── aug-cc-pwCVTZ-PP-OPTRI.0.table.json │ ├── aug-cc-pwCVTZ-PP-OPTRI.metadata.json │ ├── aug-cc-pwCVTZ-PP-OPTRI.notes │ ├── aug-cc-pwCVTZ-PP-RIFIT.0.table.json │ ├── aug-cc-pwCVTZ-PP-RIFIT.metadata.json │ ├── aug-cc-pwCVTZ-PP-RIFIT.notes │ ├── aug-cc-pwCVTZ-PP.0.table.json │ ├── aug-cc-pwCVTZ-PP.metadata.json │ ├── aug-cc-pwCVTZ-PP.notes │ ├── aug-cc-pwCVTZ-RIFIT.0.table.json │ ├── aug-cc-pwCVTZ-RIFIT.1.table.json │ ├── aug-cc-pwCVTZ-RIFIT.metadata.json │ ├── aug-cc-pwCVTZ-X2C.1.table.json │ ├── aug-cc-pwCVTZ-X2C.metadata.json │ ├── aug-cc-pwCVTZ.0.table.json │ ├── aug-cc-pwCVTZ.metadata.json │ ├── aug-cc-pwCVTZ.notes │ ├── aug-ccX-5Z.1.table.json │ ├── aug-ccX-5Z.metadata.json │ ├── aug-ccX-DZ.1.table.json │ ├── aug-ccX-DZ.metadata.json │ ├── aug-ccX-QZ.1.table.json │ ├── aug-ccX-QZ.metadata.json │ ├── aug-ccX-TZ.1.table.json │ ├── aug-ccX-TZ.metadata.json │ ├── aug-mcc-pV5Z.0.table.json │ ├── aug-mcc-pV5Z.metadata.json │ ├── aug-mcc-pV5Z.notes │ ├── aug-mcc-pV6Z.0.table.json │ ├── aug-mcc-pV6Z.metadata.json │ ├── aug-mcc-pV6Z.notes │ ├── aug-mcc-pV7Z.0.table.json │ ├── aug-mcc-pV7Z.metadata.json │ ├── aug-mcc-pV7Z.notes │ ├── aug-mcc-pV8Z.0.table.json │ ├── aug-mcc-pV8Z.metadata.json │ ├── aug-mcc-pV8Z.notes │ ├── aug-mcc-pVQZ.0.table.json │ ├── aug-mcc-pVQZ.metadata.json │ ├── aug-mcc-pVQZ.notes │ ├── aug-mcc-pVTZ.0.table.json │ ├── aug-mcc-pVTZ.metadata.json │ ├── aug-mcc-pVTZ.notes │ ├── aug-pV7Z.0.table.json │ ├── aug-pV7Z.metadata.json │ ├── aug-pV7Z.notes │ ├── aug-pc-0.0.table.json │ ├── aug-pc-0.metadata.json │ ├── aug-pc-0.notes │ ├── aug-pc-1.0.table.json │ ├── aug-pc-1.metadata.json │ ├── aug-pc-1.notes │ ├── aug-pc-2.0.table.json │ ├── aug-pc-2.metadata.json │ ├── aug-pc-2.notes │ ├── aug-pc-3.0.table.json │ ├── aug-pc-3.metadata.json │ ├── aug-pc-3.notes │ ├── aug-pc-4.0.table.json │ ├── aug-pc-4.metadata.json │ ├── aug-pc-4.notes │ ├── aug-pcH-1.1.table.json │ ├── aug-pcH-1.metadata.json │ ├── aug-pcH-2.1.table.json │ ├── aug-pcH-2.metadata.json │ ├── aug-pcH-3.1.table.json │ ├── aug-pcH-3.metadata.json │ ├── aug-pcH-4.1.table.json │ ├── aug-pcH-4.metadata.json │ ├── aug-pcJ-0.0.table.json │ ├── aug-pcJ-0.1.table.json │ ├── aug-pcJ-0.metadata.json │ ├── aug-pcJ-0.notes │ ├── aug-pcJ-0_2006.0.table.json │ ├── aug-pcJ-0_2006.metadata.json │ ├── aug-pcJ-0_2006.notes │ ├── aug-pcJ-1.0.table.json │ ├── aug-pcJ-1.1.table.json │ ├── aug-pcJ-1.metadata.json │ ├── aug-pcJ-1.notes │ ├── aug-pcJ-1_2006.0.table.json │ ├── aug-pcJ-1_2006.metadata.json │ ├── aug-pcJ-1_2006.notes │ ├── aug-pcJ-2.0.table.json │ ├── aug-pcJ-2.1.table.json │ ├── aug-pcJ-2.metadata.json │ ├── aug-pcJ-2.notes │ ├── aug-pcJ-2_2006.0.table.json │ ├── aug-pcJ-2_2006.metadata.json │ ├── aug-pcJ-2_2006.notes │ ├── aug-pcJ-3.0.table.json │ ├── aug-pcJ-3.1.table.json │ ├── aug-pcJ-3.metadata.json │ ├── aug-pcJ-3.notes │ ├── aug-pcJ-3_2006.0.table.json │ ├── aug-pcJ-3_2006.metadata.json │ ├── aug-pcJ-3_2006.notes │ ├── aug-pcJ-4.0.table.json │ ├── aug-pcJ-4.1.table.json │ ├── aug-pcJ-4.metadata.json │ ├── aug-pcJ-4.notes │ ├── aug-pcJ-4_2006.0.table.json │ ├── aug-pcJ-4_2006.metadata.json │ ├── aug-pcJ-4_2006.notes │ ├── aug-pcS-0.0.table.json │ ├── aug-pcS-0.metadata.json │ ├── aug-pcS-0.notes │ ├── aug-pcS-1.0.table.json │ ├── aug-pcS-1.metadata.json │ ├── aug-pcS-1.notes │ ├── aug-pcS-2.0.table.json │ ├── aug-pcS-2.metadata.json │ ├── aug-pcS-2.notes │ ├── aug-pcS-3.0.table.json │ ├── aug-pcS-3.metadata.json │ ├── aug-pcS-3.notes │ ├── aug-pcS-4.0.table.json │ ├── aug-pcS-4.metadata.json │ ├── aug-pcS-4.notes │ ├── aug-pcSseg-0.0.table.json │ ├── aug-pcSseg-0.1.table.json │ ├── aug-pcSseg-0.metadata.json │ ├── aug-pcSseg-0.notes │ ├── aug-pcSseg-1.0.table.json │ ├── aug-pcSseg-1.1.table.json │ ├── aug-pcSseg-1.metadata.json │ ├── aug-pcSseg-1.notes │ ├── aug-pcSseg-2.0.table.json │ ├── aug-pcSseg-2.1.table.json │ ├── aug-pcSseg-2.metadata.json │ ├── aug-pcSseg-2.notes │ ├── aug-pcSseg-3.0.table.json │ ├── aug-pcSseg-3.1.table.json │ ├── aug-pcSseg-3.metadata.json │ ├── aug-pcSseg-3.notes │ ├── aug-pcSseg-4.0.table.json │ ├── aug-pcSseg-4.1.table.json │ ├── aug-pcSseg-4.metadata.json │ ├── aug-pcSseg-4.notes │ ├── aug-pcX-1.1.table.json │ ├── aug-pcX-1.metadata.json │ ├── aug-pcX-2.1.table.json │ ├── aug-pcX-2.metadata.json │ ├── aug-pcX-3.1.table.json │ ├── aug-pcX-3.metadata.json │ ├── aug-pcX-4.1.table.json │ ├── aug-pcX-4.metadata.json │ ├── aug-pcseg-0.0.table.json │ ├── aug-pcseg-0.1.table.json │ ├── aug-pcseg-0.metadata.json │ ├── aug-pcseg-0.notes │ ├── aug-pcseg-1.0.table.json │ ├── aug-pcseg-1.1.table.json │ ├── aug-pcseg-1.metadata.json │ ├── aug-pcseg-1.notes │ ├── aug-pcseg-2.0.table.json │ ├── aug-pcseg-2.1.table.json │ ├── aug-pcseg-2.metadata.json │ ├── aug-pcseg-2.notes │ ├── aug-pcseg-3.0.table.json │ ├── aug-pcseg-3.1.table.json │ ├── aug-pcseg-3.metadata.json │ ├── aug-pcseg-3.notes │ ├── aug-pcseg-4.0.table.json │ ├── aug-pcseg-4.1.table.json │ ├── aug-pcseg-4.metadata.json │ ├── aug-pcseg-4.notes │ ├── aug-seg-cc-pV5Z-PP.1.table.json │ ├── aug-seg-cc-pV5Z-PP.metadata.json │ ├── aug-seg-cc-pVDZ-PP.1.table.json │ ├── aug-seg-cc-pVDZ-PP.metadata.json │ ├── aug-seg-cc-pVQZ-PP.1.table.json │ ├── aug-seg-cc-pVQZ-PP.metadata.json │ ├── aug-seg-cc-pVTZ-PP.1.table.json │ ├── aug-seg-cc-pVTZ-PP.metadata.json │ ├── aug-seg-cc-pwCV5Z-PP.1.table.json │ ├── aug-seg-cc-pwCV5Z-PP.metadata.json │ ├── aug-seg-cc-pwCVDZ-PP.1.table.json │ ├── aug-seg-cc-pwCVDZ-PP.metadata.json │ ├── aug-seg-cc-pwCVQZ-PP.1.table.json │ ├── aug-seg-cc-pwCVQZ-PP.metadata.json │ ├── aug-seg-cc-pwCVTZ-PP.1.table.json │ ├── aug-seg-cc-pwCVTZ-PP.metadata.json │ ├── aug_mcc │ │ ├── aug-mcc-pV5Z.0.element.json │ │ ├── aug-mcc-pV5Z.0.json │ │ ├── aug-mcc-pV6Z.0.element.json │ │ ├── aug-mcc-pV6Z.0.json │ │ ├── aug-mcc-pV7Z.0.element.json │ │ ├── aug-mcc-pV7Z.0.json │ │ ├── aug-mcc-pV8Z.0.element.json │ │ ├── aug-mcc-pV8Z.0.json │ │ ├── aug-mcc-pVQZ.0.element.json │ │ ├── aug-mcc-pVQZ.0.json │ │ ├── aug-mcc-pVTZ.0.element.json │ │ └── aug-mcc-pVTZ.0.json │ ├── binning │ │ └── bse_v0 │ │ │ ├── binning-d-polarization.0.json │ │ │ ├── binning-diffuse.0.json │ │ │ ├── binning-f-polarization.0.json │ │ │ ├── binning_641+.0.element.json │ │ │ ├── binning_641+_d.0.element.json │ │ │ ├── binning_641+_df.0.element.json │ │ │ ├── binning_641.0.element.json │ │ │ ├── binning_641.0.json │ │ │ ├── binning_641_d.0.element.json │ │ │ ├── binning_641_df.0.element.json │ │ │ ├── binning_962+.0.element.json │ │ │ ├── binning_962+_d.0.element.json │ │ │ ├── binning_962+_df.0.element.json │ │ │ ├── binning_962.0.element.json │ │ │ ├── binning_962.0.json │ │ │ ├── binning_962_d.0.element.json │ │ │ └── binning_962_df.0.element.json │ ├── binning_641+.0.table.json │ ├── binning_641+.metadata.json │ ├── binning_641+_d.0.table.json │ ├── binning_641+_d.metadata.json │ ├── binning_641+_df.0.table.json │ ├── binning_641+_df.metadata.json │ ├── binning_641.0.table.json │ ├── binning_641.metadata.json │ ├── binning_641.notes │ ├── binning_641_d.0.table.json │ ├── binning_641_d.metadata.json │ ├── binning_641_d.notes │ ├── binning_641_df.0.table.json │ ├── binning_641_df.metadata.json │ ├── binning_641_df.notes │ ├── binning_962+.0.table.json │ ├── binning_962+.metadata.json │ ├── binning_962+_d.0.table.json │ ├── binning_962+_d.metadata.json │ ├── binning_962+_df.0.table.json │ ├── binning_962+_df.metadata.json │ ├── binning_962.0.table.json │ ├── binning_962.metadata.json │ ├── binning_962.notes │ ├── binning_962_d.0.table.json │ ├── binning_962_d.metadata.json │ ├── binning_962_d.notes │ ├── binning_962_df.0.table.json │ ├── binning_962_df.metadata.json │ ├── binning_962_df.notes │ ├── blaudeau │ │ ├── 6-31G-blaudeau-polarization.0.json │ │ ├── 6-31G-blaudeau.0.element.json │ │ ├── 6-31G-blaudeau.0.json │ │ └── 6-31GS-blaudeau.0.element.json │ ├── cadpac-tz2p.1.table.json │ ├── cadpac-tz2p.metadata.json │ ├── cc-pCV5Z.0.table.json │ ├── cc-pCV5Z.metadata.json │ ├── cc-pCV5Z.notes │ ├── cc-pCVDZ-DK.0.table.json │ ├── cc-pCVDZ-DK.metadata.json │ ├── cc-pCVDZ-F12-OPTRI.0.table.json │ ├── cc-pCVDZ-F12-OPTRI.metadata.json │ ├── cc-pCVDZ-F12-OPTRI.notes │ ├── cc-pCVDZ-F12-RIFIT.0.table.json │ ├── cc-pCVDZ-F12-RIFIT.metadata.json │ ├── cc-pCVDZ-F12-RIFIT.notes │ ├── cc-pCVDZ-F12.0.table.json │ ├── cc-pCVDZ-F12.metadata.json │ ├── cc-pCVDZ-F12.notes │ ├── cc-pCVDZ.0.table.json │ ├── cc-pCVDZ.metadata.json │ ├── cc-pCVDZ.notes │ ├── cc-pCVQZ-DK.0.table.json │ ├── cc-pCVQZ-DK.metadata.json │ ├── cc-pCVQZ-F12-OPTRI.0.table.json │ ├── cc-pCVQZ-F12-OPTRI.metadata.json │ ├── cc-pCVQZ-F12-OPTRI.notes │ ├── cc-pCVQZ-F12-RIFIT.0.table.json │ ├── cc-pCVQZ-F12-RIFIT.metadata.json │ ├── cc-pCVQZ-F12-RIFIT.notes │ ├── cc-pCVQZ-F12.0.table.json │ ├── cc-pCVQZ-F12.metadata.json │ ├── cc-pCVQZ-F12.notes │ ├── cc-pCVQZ.0.table.json │ ├── cc-pCVQZ.metadata.json │ ├── cc-pCVQZ.notes │ ├── cc-pCVTZ-DK.0.table.json │ ├── cc-pCVTZ-DK.metadata.json │ ├── cc-pCVTZ-F12-OPTRI.0.table.json │ ├── cc-pCVTZ-F12-OPTRI.metadata.json │ ├── cc-pCVTZ-F12-OPTRI.notes │ ├── cc-pCVTZ-F12-RIFIT.0.table.json │ ├── cc-pCVTZ-F12-RIFIT.metadata.json │ ├── cc-pCVTZ-F12-RIFIT.notes │ ├── cc-pCVTZ-F12.0.table.json │ ├── cc-pCVTZ-F12.metadata.json │ ├── cc-pCVTZ-F12.notes │ ├── cc-pCVTZ.0.table.json │ ├── cc-pCVTZ.metadata.json │ ├── cc-pCVTZ.notes │ ├── cc-pV5+dZ.0.table.json │ ├── cc-pV5+dZ.1.table.json │ ├── cc-pV5+dZ.metadata.json │ ├── cc-pV5+dZ.notes │ ├── cc-pV5Z-DK.0.table.json │ ├── cc-pV5Z-DK.metadata.json │ ├── cc-pV5Z-DK.notes │ ├── cc-pV5Z-F12(rev2).1.table.json │ ├── cc-pV5Z-F12(rev2).metadata.json │ ├── cc-pV5Z-F12.1.table.json │ ├── cc-pV5Z-F12.metadata.json │ ├── cc-pV5Z-JKFIT.1.table.json │ ├── cc-pV5Z-JKFIT.metadata.json │ ├── cc-pV5Z-PP-RIFIT.0.table.json │ ├── cc-pV5Z-PP-RIFIT.metadata.json │ ├── cc-pV5Z-PP-RIFIT.notes │ ├── cc-pV5Z-PP.0.table.json │ ├── cc-pV5Z-PP.metadata.json │ ├── cc-pV5Z-PP.notes │ ├── cc-pV5Z-RIFIT.0.table.json │ ├── cc-pV5Z-RIFIT.1.table.json │ ├── cc-pV5Z-RIFIT.metadata.json │ ├── cc-pV5Z-RIFIT.notes │ ├── cc-pV5Z.0.table.json │ ├── cc-pV5Z.1.table.json │ ├── cc-pV5Z.metadata.json │ ├── cc-pV5Z.notes │ ├── cc-pV5Z_FI_SF_FW.0.table.json │ ├── cc-pV5Z_FI_SF_FW.metadata.json │ ├── cc-pV5Z_FI_SF_FW.notes │ ├── cc-pV5Z_FI_SF_LC.0.table.json │ ├── cc-pV5Z_FI_SF_LC.metadata.json │ ├── cc-pV5Z_FI_SF_LC.notes │ ├── cc-pV5Z_FI_SF_SC.0.table.json │ ├── cc-pV5Z_FI_SF_SC.metadata.json │ ├── cc-pV5Z_FI_SF_SC.notes │ ├── cc-pV5Z_PT_SF_FW.0.table.json │ ├── cc-pV5Z_PT_SF_FW.metadata.json │ ├── cc-pV5Z_PT_SF_FW.notes │ ├── cc-pV5Z_PT_SF_LC.0.table.json │ ├── cc-pV5Z_PT_SF_LC.metadata.json │ ├── cc-pV5Z_PT_SF_LC.notes │ ├── cc-pV5Z_PT_SF_SC.0.table.json │ ├── cc-pV5Z_PT_SF_SC.metadata.json │ ├── cc-pV5Z_PT_SF_SC.notes │ ├── cc-pV6Z-RIFIT.0.table.json │ ├── cc-pV6Z-RIFIT.1.table.json │ ├── cc-pV6Z-RIFIT.metadata.json │ ├── cc-pV6Z-RIFIT.notes │ ├── cc-pV6Z.0.table.json │ ├── cc-pV6Z.1.table.json │ ├── cc-pV6Z.metadata.json │ ├── cc-pV6Z.notes │ ├── cc-pV8Z.0.table.json │ ├── cc-pV8Z.metadata.json │ ├── cc-pV8Z.notes │ ├── cc-pV9Z.0.table.json │ ├── cc-pV9Z.metadata.json │ ├── cc-pV9Z.notes │ ├── cc-pVD+dZ.0.table.json │ ├── cc-pVD+dZ.1.table.json │ ├── cc-pVD+dZ.metadata.json │ ├── cc-pVD+dZ.notes │ ├── cc-pVDZ-DK.0.table.json │ ├── cc-pVDZ-DK.metadata.json │ ├── cc-pVDZ-DK.notes │ ├── cc-pVDZ-DK3.0.table.json │ ├── cc-pVDZ-DK3.1.table.json │ ├── cc-pVDZ-DK3.metadata.json │ ├── cc-pVDZ-DK3.notes │ ├── cc-pVDZ-F12(rev2).1.table.json │ ├── cc-pVDZ-F12(rev2).metadata.json │ ├── cc-pVDZ-F12-OPTRI+.1.table.json │ ├── cc-pVDZ-F12-OPTRI+.metadata.json │ ├── cc-pVDZ-F12-OPTRI.0.table.json │ ├── cc-pVDZ-F12-OPTRI.metadata.json │ ├── cc-pVDZ-F12-OPTRI.notes │ ├── cc-pVDZ-F12.0.table.json │ ├── cc-pVDZ-F12.metadata.json │ ├── cc-pVDZ-F12.notes │ ├── cc-pVDZ-PP-RIFIT.0.table.json │ ├── cc-pVDZ-PP-RIFIT.metadata.json │ ├── cc-pVDZ-PP-RIFIT.notes │ ├── cc-pVDZ-PP.0.table.json │ ├── cc-pVDZ-PP.metadata.json │ ├── cc-pVDZ-PP.notes │ ├── cc-pVDZ-RIFIT.0.table.json │ ├── cc-pVDZ-RIFIT.1.table.json │ ├── cc-pVDZ-RIFIT.metadata.json │ ├── cc-pVDZ-X2C.1.table.json │ ├── cc-pVDZ-X2C.metadata.json │ ├── cc-pVDZ.0.table.json │ ├── cc-pVDZ.1.table.json │ ├── cc-pVDZ.metadata.json │ ├── cc-pVDZ.notes │ ├── cc-pVDZ_FI_SF_FW.0.table.json │ ├── cc-pVDZ_FI_SF_FW.metadata.json │ ├── cc-pVDZ_FI_SF_FW.notes │ ├── cc-pVDZ_FI_SF_LC.0.table.json │ ├── cc-pVDZ_FI_SF_LC.metadata.json │ ├── cc-pVDZ_FI_SF_LC.notes │ ├── cc-pVDZ_FI_SF_SC.0.table.json │ ├── cc-pVDZ_FI_SF_SC.metadata.json │ ├── cc-pVDZ_FI_SF_SC.notes │ ├── cc-pVDZ_PT_SF_FW.0.table.json │ ├── cc-pVDZ_PT_SF_FW.metadata.json │ ├── cc-pVDZ_PT_SF_FW.notes │ ├── cc-pVDZ_PT_SF_LC.0.table.json │ ├── cc-pVDZ_PT_SF_LC.metadata.json │ ├── cc-pVDZ_PT_SF_LC.notes │ ├── cc-pVDZ_PT_SF_SC.0.table.json │ ├── cc-pVDZ_PT_SF_SC.metadata.json │ ├── cc-pVDZ_PT_SF_SC.notes │ ├── cc-pVDZ_segopt.0.table.json │ ├── cc-pVDZ_segopt.metadata.json │ ├── cc-pVDZ_segopt.notes │ ├── cc-pVQ+dZ.0.table.json │ ├── cc-pVQ+dZ.1.table.json │ ├── cc-pVQ+dZ.metadata.json │ ├── cc-pVQ+dZ.notes │ ├── cc-pVQZ-DK.0.table.json │ ├── cc-pVQZ-DK.metadata.json │ ├── cc-pVQZ-DK.notes │ ├── cc-pVQZ-DK3.0.table.json │ ├── cc-pVQZ-DK3.1.table.json │ ├── cc-pVQZ-DK3.2.table.json │ ├── cc-pVQZ-DK3.metadata.json │ ├── cc-pVQZ-DK3.notes │ ├── cc-pVQZ-F12(rev2).1.table.json │ ├── cc-pVQZ-F12(rev2).metadata.json │ ├── cc-pVQZ-F12-OPTRI+.1.table.json │ ├── cc-pVQZ-F12-OPTRI+.metadata.json │ ├── cc-pVQZ-F12-OPTRI.0.table.json │ ├── cc-pVQZ-F12-OPTRI.metadata.json │ ├── cc-pVQZ-F12-OPTRI.notes │ ├── cc-pVQZ-F12.0.table.json │ ├── cc-pVQZ-F12.metadata.json │ ├── cc-pVQZ-F12.notes │ ├── cc-pVQZ-JKFIT.1.table.json │ ├── cc-pVQZ-JKFIT.metadata.json │ ├── cc-pVQZ-PP-RIFIT.0.table.json │ ├── cc-pVQZ-PP-RIFIT.metadata.json │ ├── cc-pVQZ-PP-RIFIT.notes │ ├── cc-pVQZ-PP.0.table.json │ ├── cc-pVQZ-PP.metadata.json │ ├── cc-pVQZ-PP.notes │ ├── cc-pVQZ-RIFIT.0.table.json │ ├── cc-pVQZ-RIFIT.1.table.json │ ├── cc-pVQZ-RIFIT.metadata.json │ ├── cc-pVQZ-RIFIT.notes │ ├── cc-pVQZ-X2C.1.table.json │ ├── cc-pVQZ-X2C.metadata.json │ ├── cc-pVQZ.0.table.json │ ├── cc-pVQZ.1.table.json │ ├── cc-pVQZ.metadata.json │ ├── cc-pVQZ.notes │ ├── cc-pVQZ_FI_SF_FW.0.table.json │ ├── cc-pVQZ_FI_SF_FW.metadata.json │ ├── cc-pVQZ_FI_SF_FW.notes │ ├── cc-pVQZ_FI_SF_LC.0.table.json │ ├── cc-pVQZ_FI_SF_LC.metadata.json │ ├── cc-pVQZ_FI_SF_LC.notes │ ├── cc-pVQZ_FI_SF_SC.0.table.json │ ├── cc-pVQZ_FI_SF_SC.metadata.json │ ├── cc-pVQZ_FI_SF_SC.notes │ ├── cc-pVQZ_PT_SF_FW.0.table.json │ ├── cc-pVQZ_PT_SF_FW.metadata.json │ ├── cc-pVQZ_PT_SF_FW.notes │ ├── cc-pVQZ_PT_SF_LC.0.table.json │ ├── cc-pVQZ_PT_SF_LC.metadata.json │ ├── cc-pVQZ_PT_SF_LC.notes │ ├── cc-pVQZ_PT_SF_SC.0.table.json │ ├── cc-pVQZ_PT_SF_SC.metadata.json │ ├── cc-pVQZ_PT_SF_SC.notes │ ├── cc-pVQZ_segopt.0.table.json │ ├── cc-pVQZ_segopt.metadata.json │ ├── cc-pVQZ_segopt.notes │ ├── cc-pVT+dZ.0.table.json │ ├── cc-pVT+dZ.1.table.json │ ├── cc-pVT+dZ.metadata.json │ ├── cc-pVT+dZ.notes │ ├── cc-pVTZ-DK.0.table.json │ ├── cc-pVTZ-DK.metadata.json │ ├── cc-pVTZ-DK.notes │ ├── cc-pVTZ-DK3.0.table.json │ ├── cc-pVTZ-DK3.1.table.json │ ├── cc-pVTZ-DK3.metadata.json │ ├── cc-pVTZ-DK3.notes │ ├── cc-pVTZ-F12(rev2).1.table.json │ ├── cc-pVTZ-F12(rev2).metadata.json │ ├── cc-pVTZ-F12-OPTRI+.1.table.json │ ├── cc-pVTZ-F12-OPTRI+.metadata.json │ ├── cc-pVTZ-F12-OPTRI.0.table.json │ ├── cc-pVTZ-F12-OPTRI.metadata.json │ ├── cc-pVTZ-F12-OPTRI.notes │ ├── cc-pVTZ-F12.0.table.json │ ├── cc-pVTZ-F12.metadata.json │ ├── cc-pVTZ-F12.notes │ ├── cc-pVTZ-JKFIT.1.table.json │ ├── cc-pVTZ-JKFIT.metadata.json │ ├── cc-pVTZ-PP-RIFIT.0.table.json │ ├── cc-pVTZ-PP-RIFIT.metadata.json │ ├── cc-pVTZ-PP-RIFIT.notes │ ├── cc-pVTZ-PP.0.table.json │ ├── cc-pVTZ-PP.metadata.json │ ├── cc-pVTZ-PP.notes │ ├── cc-pVTZ-RIFIT.0.table.json │ ├── cc-pVTZ-RIFIT.1.table.json │ ├── cc-pVTZ-RIFIT.metadata.json │ ├── cc-pVTZ-RIFIT.notes │ ├── cc-pVTZ-X2C.1.table.json │ ├── cc-pVTZ-X2C.metadata.json │ ├── cc-pVTZ.0.table.json │ ├── cc-pVTZ.1.table.json │ ├── cc-pVTZ.metadata.json │ ├── cc-pVTZ.notes │ ├── cc-pVTZ_FI_SF_FW.0.table.json │ ├── cc-pVTZ_FI_SF_FW.metadata.json │ ├── cc-pVTZ_FI_SF_FW.notes │ ├── cc-pVTZ_FI_SF_LC.0.table.json │ ├── cc-pVTZ_FI_SF_LC.metadata.json │ ├── cc-pVTZ_FI_SF_LC.notes │ ├── cc-pVTZ_FI_SF_SC.0.table.json │ ├── cc-pVTZ_FI_SF_SC.metadata.json │ ├── cc-pVTZ_FI_SF_SC.notes │ ├── cc-pVTZ_PT_SF_FW.0.table.json │ ├── cc-pVTZ_PT_SF_FW.metadata.json │ ├── cc-pVTZ_PT_SF_FW.notes │ ├── cc-pVTZ_PT_SF_LC.0.table.json │ ├── cc-pVTZ_PT_SF_LC.metadata.json │ ├── cc-pVTZ_PT_SF_LC.notes │ ├── cc-pVTZ_PT_SF_SC.0.table.json │ ├── cc-pVTZ_PT_SF_SC.metadata.json │ ├── cc-pVTZ_PT_SF_SC.notes │ ├── cc-pVTZ_segopt.0.table.json │ ├── cc-pVTZ_segopt.metadata.json │ ├── cc-pVTZ_segopt.notes │ ├── cc-pwCV5Z-DK.0.table.json │ ├── cc-pwCV5Z-DK.metadata.json │ ├── cc-pwCV5Z-DK.notes │ ├── cc-pwCV5Z-PP-RIFIT.0.table.json │ ├── cc-pwCV5Z-PP-RIFIT.metadata.json │ ├── cc-pwCV5Z-PP-RIFIT.notes │ ├── cc-pwCV5Z-PP.0.table.json │ ├── cc-pwCV5Z-PP.metadata.json │ ├── cc-pwCV5Z-PP.notes │ ├── cc-pwCV5Z-RIFIT.0.table.json │ ├── cc-pwCV5Z-RIFIT.1.table.json │ ├── cc-pwCV5Z-RIFIT.metadata.json │ ├── cc-pwCV5Z.0.table.json │ ├── cc-pwCV5Z.metadata.json │ ├── cc-pwCV5Z.notes │ ├── cc-pwCVDZ-DK3.0.table.json │ ├── cc-pwCVDZ-DK3.1.table.json │ ├── cc-pwCVDZ-DK3.metadata.json │ ├── cc-pwCVDZ-DK3.notes │ ├── cc-pwCVDZ-PP-RIFIT.0.table.json │ ├── cc-pwCVDZ-PP-RIFIT.metadata.json │ ├── cc-pwCVDZ-PP-RIFIT.notes │ ├── cc-pwCVDZ-PP.0.table.json │ ├── cc-pwCVDZ-PP.metadata.json │ ├── cc-pwCVDZ-PP.notes │ ├── cc-pwCVDZ-RIFIT.0.table.json │ ├── cc-pwCVDZ-RIFIT.1.table.json │ ├── cc-pwCVDZ-RIFIT.metadata.json │ ├── cc-pwCVDZ-X2C.1.table.json │ ├── cc-pwCVDZ-X2C.metadata.json │ ├── cc-pwCVDZ.0.table.json │ ├── cc-pwCVDZ.metadata.json │ ├── cc-pwCVDZ.notes │ ├── cc-pwCVQZ-DK.0.table.json │ ├── cc-pwCVQZ-DK.metadata.json │ ├── cc-pwCVQZ-DK.notes │ ├── cc-pwCVQZ-DK3.0.table.json │ ├── cc-pwCVQZ-DK3.1.table.json │ ├── cc-pwCVQZ-DK3.2.table.json │ ├── cc-pwCVQZ-DK3.metadata.json │ ├── cc-pwCVQZ-DK3.notes │ ├── cc-pwCVQZ-PP-RIFIT.0.table.json │ ├── cc-pwCVQZ-PP-RIFIT.metadata.json │ ├── cc-pwCVQZ-PP-RIFIT.notes │ ├── cc-pwCVQZ-PP.0.table.json │ ├── cc-pwCVQZ-PP.metadata.json │ ├── cc-pwCVQZ-PP.notes │ ├── cc-pwCVQZ-RIFIT.0.table.json │ ├── cc-pwCVQZ-RIFIT.1.table.json │ ├── cc-pwCVQZ-RIFIT.metadata.json │ ├── cc-pwCVQZ-X2C.1.table.json │ ├── cc-pwCVQZ-X2C.metadata.json │ ├── cc-pwCVQZ.0.table.json │ ├── cc-pwCVQZ.metadata.json │ ├── cc-pwCVQZ.notes │ ├── cc-pwCVTZ-DK.0.table.json │ ├── cc-pwCVTZ-DK.metadata.json │ ├── cc-pwCVTZ-DK.notes │ ├── cc-pwCVTZ-DK3.0.table.json │ ├── cc-pwCVTZ-DK3.1.table.json │ ├── cc-pwCVTZ-DK3.metadata.json │ ├── cc-pwCVTZ-DK3.notes │ ├── cc-pwCVTZ-PP-RIFIT.0.table.json │ ├── cc-pwCVTZ-PP-RIFIT.metadata.json │ ├── cc-pwCVTZ-PP-RIFIT.notes │ ├── cc-pwCVTZ-PP.0.table.json │ ├── cc-pwCVTZ-PP.metadata.json │ ├── cc-pwCVTZ-PP.notes │ ├── cc-pwCVTZ-RIFIT.0.table.json │ ├── cc-pwCVTZ-RIFIT.1.table.json │ ├── cc-pwCVTZ-RIFIT.metadata.json │ ├── cc-pwCVTZ-X2C.1.table.json │ ├── cc-pwCVTZ-X2C.metadata.json │ ├── cc-pwCVTZ.0.table.json │ ├── cc-pwCVTZ.metadata.json │ ├── cc-pwCVTZ.notes │ ├── ccX-5Z.1.table.json │ ├── ccX-5Z.metadata.json │ ├── ccX-DZ.1.table.json │ ├── ccX-DZ.metadata.json │ ├── ccX-QZ.1.table.json │ ├── ccX-QZ.metadata.json │ ├── ccX-TZ.1.table.json │ ├── ccX-TZ.metadata.json │ ├── ccemd-2.0.table.json │ ├── ccemd-2.metadata.json │ ├── ccemd-2.notes │ ├── ccemd-3.0.table.json │ ├── ccemd-3.metadata.json │ ├── ccemd-3.notes │ ├── ccj │ │ ├── CCJ-PV5Z.0.element.json │ │ ├── CCJ-PV5Z.0.json │ │ ├── CCJ-PVDZ.0.element.json │ │ ├── CCJ-PVDZ.0.json │ │ ├── CCJ-PVQZ.0.element.json │ │ ├── CCJ-PVQZ.0.json │ │ ├── CCJ-PVTZ.0.element.json │ │ └── CCJ-PVTZ.0.json │ ├── coemd-2.0.table.json │ ├── coemd-2.metadata.json │ ├── coemd-2.notes │ ├── coemd-3.0.table.json │ ├── coemd-3.metadata.json │ ├── coemd-3.notes │ ├── coemd-4.0.table.json │ ├── coemd-4.metadata.json │ ├── coemd-4.notes │ ├── coemd-ref.0.table.json │ ├── coemd-ref.metadata.json │ ├── coemd-ref.notes │ ├── cologne │ │ ├── Cologne_DKH2.0.element.json │ │ └── Cologne_DKH2.0.json │ ├── crenb │ │ ├── CRENBL-ECP.0.element.json │ │ ├── CRENBL-ECP.0.json │ │ ├── CRENBL.0.element.json │ │ ├── CRENBL.0.json │ │ ├── CRENBS-ECP.0.element.json │ │ ├── CRENBS-ECP.0.json │ │ ├── CRENBS.0.element.json │ │ └── CRENBS.0.json │ ├── d-aug-cc-pV5Z.0.table.json │ ├── d-aug-cc-pV5Z.metadata.json │ ├── d-aug-cc-pV5Z.notes │ ├── d-aug-cc-pV6Z.0.table.json │ ├── d-aug-cc-pV6Z.metadata.json │ ├── d-aug-cc-pV6Z.notes │ ├── d-aug-cc-pVDZ.0.table.json │ ├── d-aug-cc-pVDZ.metadata.json │ ├── d-aug-cc-pVDZ.notes │ ├── d-aug-cc-pVQZ.0.table.json │ ├── d-aug-cc-pVQZ.metadata.json │ ├── d-aug-cc-pVQZ.notes │ ├── d-aug-cc-pVTZ.0.table.json │ ├── d-aug-cc-pVTZ.metadata.json │ ├── d-aug-cc-pVTZ.notes │ ├── deMon2k-DZVP-GGA.1.table.json │ ├── deMon2k-DZVP-GGA.metadata.json │ ├── def2-ECP.0.table.json │ ├── def2-ECP.1.table.json │ ├── def2-ECP.metadata.json │ ├── def2-ECP.notes │ ├── def2-QZVP-RIFIT.1.table.json │ ├── def2-QZVP-RIFIT.metadata.json │ ├── def2-QZVP.0.table.json │ ├── def2-QZVP.1.table.json │ ├── def2-QZVP.metadata.json │ ├── def2-QZVP.notes │ ├── def2-QZVPD.0.table.json │ ├── def2-QZVPD.1.table.json │ ├── def2-QZVPD.metadata.json │ ├── def2-QZVPD.notes │ ├── def2-QZVPP-RIFIT.1.table.json │ ├── def2-QZVPP-RIFIT.metadata.json │ ├── def2-QZVPP.0.table.json │ ├── def2-QZVPP.1.table.json │ ├── def2-QZVPP.metadata.json │ ├── def2-QZVPP.notes │ ├── def2-QZVPPD-RIFIT.1.table.json │ ├── def2-QZVPPD-RIFIT.metadata.json │ ├── def2-QZVPPD.0.table.json │ ├── def2-QZVPPD.1.table.json │ ├── def2-QZVPPD.metadata.json │ ├── def2-QZVPPD.notes │ ├── def2-SV(P)-JKFIT.1.table.json │ ├── def2-SV(P)-JKFIT.metadata.json │ ├── def2-SV(P)-RIFIT.1.table.json │ ├── def2-SV(P)-RIFIT.metadata.json │ ├── def2-SV(P).0.table.json │ ├── def2-SV(P).1.table.json │ ├── def2-SV(P).metadata.json │ ├── def2-SV(P).notes │ ├── def2-SVP-RIFIT.1.table.json │ ├── def2-SVP-RIFIT.metadata.json │ ├── def2-SVP.0.table.json │ ├── def2-SVP.1.table.json │ ├── def2-SVP.metadata.json │ ├── def2-SVP.notes │ ├── def2-SVPD-RIFIT.1.table.json │ ├── def2-SVPD-RIFIT.metadata.json │ ├── def2-SVPD.0.table.json │ ├── def2-SVPD.1.table.json │ ├── def2-SVPD.metadata.json │ ├── def2-SVPD.notes │ ├── def2-TZVP-RIFIT.1.table.json │ ├── def2-TZVP-RIFIT.metadata.json │ ├── def2-TZVP.0.table.json │ ├── def2-TZVP.1.table.json │ ├── def2-TZVP.metadata.json │ ├── def2-TZVP.notes │ ├── def2-TZVPD-RIFIT.1.table.json │ ├── def2-TZVPD-RIFIT.metadata.json │ ├── def2-TZVPD.0.table.json │ ├── def2-TZVPD.1.table.json │ ├── def2-TZVPD.metadata.json │ ├── def2-TZVPD.notes │ ├── def2-TZVPP-RIFIT.1.table.json │ ├── def2-TZVPP-RIFIT.metadata.json │ ├── def2-TZVPP.0.table.json │ ├── def2-TZVPP.1.table.json │ ├── def2-TZVPP.metadata.json │ ├── def2-TZVPP.notes │ ├── def2-TZVPPD-RIFIT.1.table.json │ ├── def2-TZVPPD-RIFIT.metadata.json │ ├── def2-TZVPPD.0.table.json │ ├── def2-TZVPPD.1.table.json │ ├── def2-TZVPPD.metadata.json │ ├── def2-TZVPPD.notes │ ├── def2-mtzvp.1.table.json │ ├── def2-mtzvp.metadata.json │ ├── def2-mtzvpp-rij.1.table.json │ ├── def2-mtzvpp-rij.metadata.json │ ├── def2-mtzvpp.1.table.json │ ├── def2-mtzvpp.metadata.json │ ├── def2-universal-JFIT.1.table.json │ ├── def2-universal-JFIT.metadata.json │ ├── def2-universal-JKFIT.1.table.json │ ├── def2-universal-JKFIT.metadata.json │ ├── demon2k │ │ ├── deMon2k-DZVP-GGA.1.element.json │ │ └── deMon2k-DZVP-GGA.1.json │ ├── dfo │ │ ├── DFO+-NRLMOL.1.element.json │ │ ├── DFO+-NRLMOL.1.json │ │ ├── DFO-1-BHS.1.element.json │ │ ├── DFO-1-BHS.1.json │ │ ├── DFO-1.1.element.json │ │ ├── DFO-1.1.json │ │ ├── DFO-2.1.element.json │ │ ├── DFO-2.1.json │ │ ├── DFO-NRLMOL.1.element.json │ │ └── DFO-NRLMOL.1.json │ ├── dgauss │ │ └── bse_v0 │ │ │ ├── DGAUSS-A1COULOMB.0.element.json │ │ │ ├── DGAUSS-A1COULOMB.0.json │ │ │ ├── DGAUSS-A1EXCHANGE.0.element.json │ │ │ ├── DGAUSS-A1EXCHANGE.0.json │ │ │ ├── DGAUSS-A2COULOMB.0.element.json │ │ │ ├── DGAUSS-A2COULOMB.0.json │ │ │ ├── DGAUSS-A2EXCHANGE.0.element.json │ │ │ ├── DGAUSS-A2EXCHANGE.0.json │ │ │ ├── DGAUSS-DZVP.0.element.json │ │ │ ├── DGAUSS-DZVP.0.json │ │ │ ├── DGAUSS-DZVP2.0.element.json │ │ │ ├── DGAUSS-DZVP2.0.json │ │ │ ├── DGAUSS-TZVP.0.element.json │ │ │ └── DGAUSS-TZVP.0.json │ ├── dhf-ECP.0.table.json │ ├── dhf-ECP.metadata.json │ ├── dhf-ECP.notes │ ├── dhf-QZVP.0.table.json │ ├── dhf-QZVP.metadata.json │ ├── dhf-QZVP.notes │ ├── dhf-QZVPP.0.table.json │ ├── dhf-QZVPP.metadata.json │ ├── dhf-QZVPP.notes │ ├── dhf-SV(P).0.table.json │ ├── dhf-SV(P).metadata.json │ ├── dhf-SV(P).notes │ ├── dhf-SVP.0.table.json │ ├── dhf-SVP.metadata.json │ ├── dhf-SVP.notes │ ├── dhf-TZVP.0.table.json │ ├── dhf-TZVP.metadata.json │ ├── dhf-TZVP.notes │ ├── dhf-TZVPP.0.table.json │ ├── dhf-TZVPP.metadata.json │ ├── dhf-TZVPP.notes │ ├── dunhay_DZ.0.table.json │ ├── dunhay_DZ.metadata.json │ ├── dunhay_DZ.notes │ ├── dunhay_DZP.0.table.json │ ├── dunhay_DZP.metadata.json │ ├── dunhay_DZP.notes │ ├── dunhay_DZP_diffuse.0.table.json │ ├── dunhay_DZP_diffuse.metadata.json │ ├── dunhay_DZP_diffuse.notes │ ├── dunhay_DZP_rydberg.0.table.json │ ├── dunhay_DZP_rydberg.metadata.json │ ├── dunhay_DZP_rydberg.notes │ ├── dunhay_DZ_rydberg.0.table.json │ ├── dunhay_DZ_rydberg.metadata.json │ ├── dunhay_DZ_rydberg.notes │ ├── dunhay_DZ_rydberg2.0.table.json │ ├── dunhay_DZ_rydberg2.metadata.json │ ├── dunhay_DZ_rydberg2.notes │ ├── dunhay_SV.0.table.json │ ├── dunhay_SV.metadata.json │ ├── dunhay_SV.notes │ ├── dunhay_SVP.0.table.json │ ├── dunhay_SVP.metadata.json │ ├── dunhay_SVP.notes │ ├── dunhay_SVP_diffuse.0.table.json │ ├── dunhay_SVP_diffuse.metadata.json │ ├── dunhay_SVP_diffuse.notes │ ├── dunhay_SVP_diffuse_rydberg.0.table.json │ ├── dunhay_SVP_diffuse_rydberg.metadata.json │ ├── dunhay_SVP_diffuse_rydberg.notes │ ├── dunhay_SVP_rydberg.0.table.json │ ├── dunhay_SVP_rydberg.metadata.json │ ├── dunhay_SVP_rydberg.notes │ ├── dunhay_SV_rydberg.0.table.json │ ├── dunhay_SV_rydberg.metadata.json │ ├── dunhay_SV_rydberg.notes │ ├── dunhay_SV_rydberg2.0.table.json │ ├── dunhay_SV_rydberg2.metadata.json │ ├── dunhay_SV_rydberg2.notes │ ├── dunhay_TZ.0.table.json │ ├── dunhay_TZ.metadata.json │ ├── dunhay_TZ.notes │ ├── dunning │ │ ├── aug-cc-pV5+dZ.1.element.json │ │ ├── aug-cc-pV5Z.1.element.json │ │ ├── aug-cc-pV6Z.1.element.json │ │ ├── aug-cc-pVD+dZ.1.element.json │ │ ├── aug-cc-pVDZ.1.element.json │ │ ├── aug-cc-pVQ+dZ.1.element.json │ │ ├── aug-cc-pVQZ.1.element.json │ │ ├── aug-cc-pVT+dZ.1.element.json │ │ ├── aug-cc-pVTZ.1.element.json │ │ ├── aug-seg-cc-pV5Z-PP.1.element.json │ │ ├── aug-seg-cc-pV5Z-PP.1.json │ │ ├── aug-seg-cc-pVDZ-PP.1.element.json │ │ ├── aug-seg-cc-pVDZ-PP.1.json │ │ ├── aug-seg-cc-pVQZ-PP.1.element.json │ │ ├── aug-seg-cc-pVQZ-PP.1.json │ │ ├── aug-seg-cc-pVTZ-PP.1.element.json │ │ ├── aug-seg-cc-pVTZ-PP.1.json │ │ ├── aug-seg-cc-pwCV5Z-PP.1.element.json │ │ ├── aug-seg-cc-pwCV5Z-PP.1.json │ │ ├── aug-seg-cc-pwCVDZ-PP.1.element.json │ │ ├── aug-seg-cc-pwCVDZ-PP.1.json │ │ ├── aug-seg-cc-pwCVQZ-PP.1.element.json │ │ ├── aug-seg-cc-pwCVQZ-PP.1.json │ │ ├── aug-seg-cc-pwCVTZ-PP.1.element.json │ │ ├── aug-seg-cc-pwCVTZ-PP.1.json │ │ ├── bse_v0 │ │ │ ├── aug-cc-pCV5Z.0.element.json │ │ │ ├── aug-cc-pCVDZ.0.element.json │ │ │ ├── aug-cc-pCVQZ.0.element.json │ │ │ ├── aug-cc-pCVTZ.0.element.json │ │ │ ├── aug-cc-pV5+dZ.0.element.json │ │ │ ├── aug-cc-pV5Z.0.element.json │ │ │ ├── aug-cc-pV6Z.0.element.json │ │ │ ├── aug-cc-pV7Z.0.element.json │ │ │ ├── aug-cc-pV7Z.0.json │ │ │ ├── aug-cc-pVD+dZ.0.element.json │ │ │ ├── aug-cc-pVDZ.0.element.json │ │ │ ├── aug-cc-pVQ+dZ.0.element.json │ │ │ ├── aug-cc-pVQZ.0.element.json │ │ │ ├── aug-cc-pVT+dZ.0.element.json │ │ │ ├── aug-cc-pVTZ.0.element.json │ │ │ ├── aug-cc-pwCV5Z.0.element.json │ │ │ ├── aug-cc-pwCVDZ.0.element.json │ │ │ ├── aug-cc-pwCVQZ.0.element.json │ │ │ ├── aug-cc-pwCVTZ.0.element.json │ │ │ ├── aug-pV7Z.0.element.json │ │ │ ├── cc-pCV5Z-coreval.0.json │ │ │ ├── cc-pCV5Z.0.element.json │ │ │ ├── cc-pCV5Z.0.json │ │ │ ├── cc-pCVDZ-coreval.0.json │ │ │ ├── cc-pCVDZ.0.element.json │ │ │ ├── cc-pCVQZ-coreval.0.json │ │ │ ├── cc-pCVQZ.0.element.json │ │ │ ├── cc-pCVTZ-coreval.0.json │ │ │ ├── cc-pCVTZ.0.element.json │ │ │ ├── cc-pV5+dZ-add.0.json │ │ │ ├── cc-pV5+dZ-diffuse.0.json │ │ │ ├── cc-pV5+dZ.0.element.json │ │ │ ├── cc-pV5Z-TM-add.0.json │ │ │ ├── cc-pV5Z-add.0.json │ │ │ ├── cc-pV5Z-diffuse.0.json │ │ │ ├── cc-pV5Z-diffuse2.0.json │ │ │ ├── cc-pV5Z.0.element.json │ │ │ ├── cc-pV5Z.0.json │ │ │ ├── cc-pV6Z-diffuse.0.json │ │ │ ├── cc-pV6Z-diffuse2.0.json │ │ │ ├── cc-pV6Z.0.element.json │ │ │ ├── cc-pV6Z.0.json │ │ │ ├── cc-pV8Z.0.element.json │ │ │ ├── cc-pV8Z.0.json │ │ │ ├── cc-pV9Z.0.element.json │ │ │ ├── cc-pV9Z.0.json │ │ │ ├── cc-pVD+dZ-add.0.json │ │ │ ├── cc-pVD+dZ-diffuse.0.json │ │ │ ├── cc-pVD+dZ.0.element.json │ │ │ ├── cc-pVDZ-add.0.json │ │ │ ├── cc-pVDZ-diffuse.0.json │ │ │ ├── cc-pVDZ-diffuse2.0.json │ │ │ ├── cc-pVDZ.0.element.json │ │ │ ├── cc-pVDZ.0.json │ │ │ ├── cc-pVDZ_segopt.0.element.json │ │ │ ├── cc-pVDZ_segopt.0.json │ │ │ ├── cc-pVQ+dZ-add.0.json │ │ │ ├── cc-pVQ+dZ-diffuse.0.json │ │ │ ├── cc-pVQ+dZ.0.element.json │ │ │ ├── cc-pVQZ-TM-add.0.json │ │ │ ├── cc-pVQZ-add.0.json │ │ │ ├── cc-pVQZ-diffuse.0.json │ │ │ ├── cc-pVQZ-diffuse2.0.json │ │ │ ├── cc-pVQZ.0.element.json │ │ │ ├── cc-pVQZ.0.json │ │ │ ├── cc-pVQZ_segopt.0.element.json │ │ │ ├── cc-pVQZ_segopt.0.json │ │ │ ├── cc-pVT+dZ-add.0.json │ │ │ ├── cc-pVT+dZ-diffuse.0.json │ │ │ ├── cc-pVT+dZ.0.element.json │ │ │ ├── cc-pVTZ-TM-add.0.json │ │ │ ├── cc-pVTZ-add.0.json │ │ │ ├── cc-pVTZ-diffuse.0.json │ │ │ ├── cc-pVTZ-diffuse2.0.json │ │ │ ├── cc-pVTZ.0.element.json │ │ │ ├── cc-pVTZ.0.json │ │ │ ├── cc-pVTZ_segopt.0.element.json │ │ │ ├── cc-pVTZ_segopt.0.json │ │ │ ├── cc-pwCV5Z-TM-add.0.json │ │ │ ├── cc-pwCV5Z-tight.0.json │ │ │ ├── cc-pwCV5Z.0.element.json │ │ │ ├── cc-pwCV5Z.0.json │ │ │ ├── cc-pwCVDZ-tight.0.json │ │ │ ├── cc-pwCVDZ.0.element.json │ │ │ ├── cc-pwCVQZ-TM-add.0.json │ │ │ ├── cc-pwCVQZ-tight.0.json │ │ │ ├── cc-pwCVQZ.0.element.json │ │ │ ├── cc-pwCVTZ-TM-add.0.json │ │ │ ├── cc-pwCVTZ-tight.0.json │ │ │ ├── cc-pwCVTZ.0.element.json │ │ │ ├── d-aug-cc-pV5Z.0.element.json │ │ │ ├── d-aug-cc-pV6Z.0.element.json │ │ │ ├── d-aug-cc-pVDZ.0.element.json │ │ │ ├── d-aug-cc-pVQZ.0.element.json │ │ │ ├── d-aug-cc-pVTZ.0.element.json │ │ │ ├── pV6Z.0.element.json │ │ │ ├── pV6Z.0.json │ │ │ ├── pV7Z-diffuse.0.json │ │ │ ├── pV7Z.0.element.json │ │ │ └── pV7Z.0.json │ │ ├── cc-pV5+dZ-add.1.json │ │ ├── cc-pV5+dZ-diffuse.1.json │ │ ├── cc-pV5+dZ.1.element.json │ │ ├── cc-pV5Z-add.1.json │ │ ├── cc-pV5Z-base.1.json │ │ ├── cc-pV5Z-diffuse.1.json │ │ ├── cc-pV5Z.1.element.json │ │ ├── cc-pV5Z.1.json │ │ ├── cc-pV6Z-diffuse.1.json │ │ ├── cc-pV6Z.1.element.json │ │ ├── cc-pV6Z.1.json │ │ ├── cc-pVD+dZ-add.1.json │ │ ├── cc-pVD+dZ-diffuse.1.json │ │ ├── cc-pVD+dZ.1.element.json │ │ ├── cc-pVDZ-add.1.json │ │ ├── cc-pVDZ-base.1.json │ │ ├── cc-pVDZ-diffuse.1.json │ │ ├── cc-pVDZ.1.element.json │ │ ├── cc-pVDZ.1.json │ │ ├── cc-pVQ+dZ-add.1.json │ │ ├── cc-pVQ+dZ-diffuse.1.json │ │ ├── cc-pVQ+dZ.1.element.json │ │ ├── cc-pVQZ-add.1.json │ │ ├── cc-pVQZ-base.1.json │ │ ├── cc-pVQZ-diffuse.1.json │ │ ├── cc-pVQZ.1.element.json │ │ ├── cc-pVQZ.1.json │ │ ├── cc-pVT+dZ-add.1.json │ │ ├── cc-pVT+dZ-diffuse.1.json │ │ ├── cc-pVT+dZ.1.element.json │ │ ├── cc-pVTZ-add.1.json │ │ ├── cc-pVTZ-base.1.json │ │ ├── cc-pVTZ-diffuse.1.json │ │ ├── cc-pVTZ.1.element.json │ │ ├── cc-pVTZ.1.json │ │ ├── seg-cc-pV5Z-PP.1.element.json │ │ ├── seg-cc-pV5Z-PP.1.json │ │ ├── seg-cc-pVDZ-PP.1.element.json │ │ ├── seg-cc-pVDZ-PP.1.json │ │ ├── seg-cc-pVQZ-PP.1.element.json │ │ ├── seg-cc-pVQZ-PP.1.json │ │ ├── seg-cc-pVTZ-PP.1.element.json │ │ ├── seg-cc-pVTZ-PP.1.json │ │ ├── seg-cc-pwCV5Z-PP.1.element.json │ │ ├── seg-cc-pwCV5Z-PP.1.json │ │ ├── seg-cc-pwCVDZ-PP.1.element.json │ │ ├── seg-cc-pwCVDZ-PP.1.json │ │ ├── seg-cc-pwCVQZ-PP.1.element.json │ │ ├── seg-cc-pwCVQZ-PP.1.json │ │ ├── seg-cc-pwCVTZ-PP.1.element.json │ │ └── seg-cc-pwCVTZ-PP.1.json │ ├── dunning_dk │ │ └── bse_v0 │ │ │ ├── aug-cc-pCVDZ-DK.0.element.json │ │ │ ├── aug-cc-pCVQZ-DK.0.element.json │ │ │ ├── aug-cc-pCVTZ-DK.0.element.json │ │ │ ├── aug-cc-pV5Z-DK.0.element.json │ │ │ ├── aug-cc-pVDZ-DK.0.element.json │ │ │ ├── aug-cc-pVQZ-DK.0.element.json │ │ │ ├── aug-cc-pVTZ-DK.0.element.json │ │ │ ├── aug-cc-pwCV5Z-DK.0.element.json │ │ │ ├── aug-cc-pwCVQZ-DK.0.element.json │ │ │ ├── aug-cc-pwCVTZ-DK.0.element.json │ │ │ ├── cc-pCVDZ-DK.0.element.json │ │ │ ├── cc-pCVQZ-DK.0.element.json │ │ │ ├── cc-pCVTZ-DK.0.element.json │ │ │ ├── cc-pV5Z-DK-diffuse.0.json │ │ │ ├── cc-pV5Z-DK.0.element.json │ │ │ ├── cc-pV5Z-DK.0.json │ │ │ ├── cc-pVDZ-DK-diffuse.0.json │ │ │ ├── cc-pVDZ-DK.0.element.json │ │ │ ├── cc-pVDZ-DK.0.json │ │ │ ├── cc-pVDZ-DK3.0.element.json │ │ │ ├── cc-pVDZ-DK3.0.json │ │ │ ├── cc-pVQZ-DK-diffuse.0.json │ │ │ ├── cc-pVQZ-DK.0.element.json │ │ │ ├── cc-pVQZ-DK.0.json │ │ │ ├── cc-pVQZ-DK3-add.0.json │ │ │ ├── cc-pVQZ-DK3-base.0.json │ │ │ ├── cc-pVQZ-DK3.0.element.json │ │ │ ├── cc-pVTZ-DK-diffuse.0.json │ │ │ ├── cc-pVTZ-DK.0.element.json │ │ │ ├── cc-pVTZ-DK.0.json │ │ │ ├── cc-pVTZ-DK3-add.0.json │ │ │ ├── cc-pVTZ-DK3-base.0.json │ │ │ ├── cc-pVTZ-DK3.0.element.json │ │ │ ├── cc-pwCV5Z-DK.0.element.json │ │ │ ├── cc-pwCV5Z-DK.0.json │ │ │ ├── cc-pwCVDZ-DK3-tight.0.json │ │ │ ├── cc-pwCVDZ-DK3.0.element.json │ │ │ ├── cc-pwCVQZ-DK.0.element.json │ │ │ ├── cc-pwCVQZ-DK.0.json │ │ │ ├── cc-pwCVQZ-DK3-tight.0.json │ │ │ ├── cc-pwCVQZ-DK3.0.element.json │ │ │ ├── cc-pwCVTZ-DK.0.element.json │ │ │ ├── cc-pwCVTZ-DK.0.json │ │ │ ├── cc-pwCVTZ-DK3-tight.0.json │ │ │ └── cc-pwCVTZ-DK3.0.element.json │ ├── dunning_dk3 │ │ ├── aug-cc-pVDZ-DK3.1.element.json │ │ ├── aug-cc-pVDZ-DK3.1.json │ │ ├── aug-cc-pVQZ-DK3.1.element.json │ │ ├── aug-cc-pVQZ-DK3.1.json │ │ ├── aug-cc-pVTZ-DK3.1.element.json │ │ ├── aug-cc-pVTZ-DK3.1.json │ │ ├── aug-cc-pwCVDZ-DK3.1.element.json │ │ ├── aug-cc-pwCVDZ-DK3.1.json │ │ ├── aug-cc-pwCVQZ-DK3.1.element.json │ │ ├── aug-cc-pwCVQZ-DK3.1.json │ │ ├── aug-cc-pwCVTZ-DK3.1.element.json │ │ ├── aug-cc-pwCVTZ-DK3.1.json │ │ ├── cc-pVDZ-DK3.1.element.json │ │ ├── cc-pVDZ-DK3.1.json │ │ ├── cc-pVQZ-DK3.1.element.json │ │ ├── cc-pVQZ-DK3.1.json │ │ ├── cc-pVQZ-DK3.2.element.json │ │ ├── cc-pVQZ-DK3.2.json │ │ ├── cc-pVTZ-DK3.1.element.json │ │ ├── cc-pVTZ-DK3.1.json │ │ ├── cc-pwCVDZ-DK3.1.element.json │ │ ├── cc-pwCVDZ-DK3.1.json │ │ ├── cc-pwCVQZ-DK3.1.element.json │ │ ├── cc-pwCVQZ-DK3.1.json │ │ ├── cc-pwCVQZ-DK3.2.element.json │ │ ├── cc-pwCVQZ-DK3.2.json │ │ ├── cc-pwCVTZ-DK3.1.element.json │ │ └── cc-pwCVTZ-DK3.1.json │ ├── dunning_f12 │ │ ├── bse_v0 │ │ │ ├── cc-pCVDZ-F12.0.element.json │ │ │ ├── cc-pCVDZ-F12.0.json │ │ │ ├── cc-pCVQZ-F12.0.element.json │ │ │ ├── cc-pCVQZ-F12.0.json │ │ │ ├── cc-pCVTZ-F12.0.element.json │ │ │ ├── cc-pCVTZ-F12.0.json │ │ │ ├── cc-pVDZ-F12.0.element.json │ │ │ ├── cc-pVDZ-F12.0.json │ │ │ ├── cc-pVQZ-F12.0.element.json │ │ │ ├── cc-pVQZ-F12.0.json │ │ │ ├── cc-pVTZ-F12.0.element.json │ │ │ └── cc-pVTZ-F12.0.json │ │ ├── cc-pV5Z-F12(rev2).1.element.json │ │ ├── cc-pV5Z-F12(rev2).1.json │ │ ├── cc-pV5Z-F12.1.element.json │ │ ├── cc-pV5Z-F12.1.json │ │ ├── cc-pVDZ-F12(rev2).1.element.json │ │ ├── cc-pVDZ-F12(rev2).1.json │ │ ├── cc-pVQZ-F12(rev2).1.element.json │ │ ├── cc-pVQZ-F12(rev2).1.json │ │ ├── cc-pVTZ-F12(rev2).1.element.json │ │ └── cc-pVTZ-F12(rev2).1.json │ ├── dunning_f12_fit │ │ ├── bse_v0 │ │ │ ├── cc-pCVDZ-F12-OPTRI.0.element.json │ │ │ ├── cc-pCVDZ-F12-OPTRI.0.json │ │ │ ├── cc-pCVDZ-F12-RIFIT.0.element.json │ │ │ ├── cc-pCVDZ-F12-RIFIT.0.json │ │ │ ├── cc-pCVQZ-F12-OPTRI.0.element.json │ │ │ ├── cc-pCVQZ-F12-OPTRI.0.json │ │ │ ├── cc-pCVQZ-F12-RIFIT.0.element.json │ │ │ ├── cc-pCVQZ-F12-RIFIT.0.json │ │ │ ├── cc-pCVTZ-F12-OPTRI.0.element.json │ │ │ ├── cc-pCVTZ-F12-OPTRI.0.json │ │ │ ├── cc-pCVTZ-F12-RIFIT.0.element.json │ │ │ ├── cc-pCVTZ-F12-RIFIT.0.json │ │ │ ├── cc-pVDZ-F12-OPTRI.0.element.json │ │ │ ├── cc-pVDZ-F12-OPTRI.0.json │ │ │ ├── cc-pVQZ-F12-OPTRI.0.element.json │ │ │ ├── cc-pVQZ-F12-OPTRI.0.json │ │ │ ├── cc-pVTZ-F12-OPTRI.0.element.json │ │ │ └── cc-pVTZ-F12-OPTRI.0.json │ │ ├── cc-pVDZ-F12-OPTRI+.1.element.json │ │ ├── cc-pVDZ-F12-OPTRI+.1.json │ │ ├── cc-pVQZ-F12-OPTRI+.1.element.json │ │ ├── cc-pVQZ-F12-OPTRI+.1.json │ │ ├── cc-pVTZ-F12-OPTRI+.1.element.json │ │ └── cc-pVTZ-F12-OPTRI+.1.json │ ├── dunning_fit │ │ ├── aug-cc-pV5Z-RIFIT.1.element.json │ │ ├── aug-cc-pV6Z-RIFIT.1.element.json │ │ ├── aug-cc-pVDZ-RIFIT.1.element.json │ │ ├── aug-cc-pVQZ-RIFIT.1.element.json │ │ ├── aug-cc-pVTZ-RIFIT.1.element.json │ │ ├── aug-cc-pwCV5Z-RIFIT.1.element.json │ │ ├── aug-cc-pwCVDZ-RIFIT.1.element.json │ │ ├── aug-cc-pwCVQZ-RIFIT.1.element.json │ │ ├── aug-cc-pwCVTZ-RIFIT.1.element.json │ │ ├── bse_v0 │ │ │ ├── aug-cc-pV5Z-OPTRI.0.element.json │ │ │ ├── aug-cc-pV5Z-OPTRI.0.json │ │ │ ├── aug-cc-pV5Z-RIFIT.0.element.json │ │ │ ├── aug-cc-pV6Z-RIFIT.0.element.json │ │ │ ├── aug-cc-pVDZ-OPTRI.0.element.json │ │ │ ├── aug-cc-pVDZ-OPTRI.0.json │ │ │ ├── aug-cc-pVDZ-RIFIT.0.element.json │ │ │ ├── aug-cc-pVQZ-OPTRI.0.element.json │ │ │ ├── aug-cc-pVQZ-OPTRI.0.json │ │ │ ├── aug-cc-pVQZ-RIFIT.0.element.json │ │ │ ├── aug-cc-pVTZ-OPTRI.0.element.json │ │ │ ├── aug-cc-pVTZ-OPTRI.0.json │ │ │ ├── aug-cc-pVTZ-RIFIT.0.element.json │ │ │ ├── aug-cc-pVTZ-RIFIT.0.json │ │ │ ├── aug-cc-pwCV5Z-RIFIT.0.element.json │ │ │ ├── aug-cc-pwCVDZ-RIFIT.0.element.json │ │ │ ├── aug-cc-pwCVQZ-RIFIT.0.element.json │ │ │ ├── aug-cc-pwCVTZ-RIFIT.0.element.json │ │ │ ├── cc-pV5Z-RIFIT-diffuse.0.json │ │ │ ├── cc-pV5Z-RIFIT-tight.0.json │ │ │ ├── cc-pV5Z-RIFIT.0.element.json │ │ │ ├── cc-pV5Z-RIFIT.0.json │ │ │ ├── cc-pV6Z-RIFIT-diffuse.0.json │ │ │ ├── cc-pV6Z-RIFIT.0.element.json │ │ │ ├── cc-pV6Z-RIFIT.0.json │ │ │ ├── cc-pVDZ-RIFIT-diffuse.0.json │ │ │ ├── cc-pVDZ-RIFIT-tight.0.json │ │ │ ├── cc-pVDZ-RIFIT.0.element.json │ │ │ ├── cc-pVDZ-RIFIT.0.json │ │ │ ├── cc-pVQZ-RIFIT-diffuse.0.json │ │ │ ├── cc-pVQZ-RIFIT-tight.0.json │ │ │ ├── cc-pVQZ-RIFIT.0.element.json │ │ │ ├── cc-pVQZ-RIFIT.0.json │ │ │ ├── cc-pVTZ-RIFIT-diffuse.0.json │ │ │ ├── cc-pVTZ-RIFIT-tight.0.json │ │ │ ├── cc-pVTZ-RIFIT.0.element.json │ │ │ ├── cc-pVTZ-RIFIT.0.json │ │ │ ├── cc-pwCV5Z-RIFIT.0.element.json │ │ │ ├── cc-pwCVDZ-RIFIT.0.element.json │ │ │ ├── cc-pwCVQZ-RIFIT.0.element.json │ │ │ └── cc-pwCVTZ-RIFIT.0.element.json │ │ ├── cc-pV5Z-JKFIT.1.element.json │ │ ├── cc-pV5Z-JKFIT.1.json │ │ ├── cc-pV5Z-RIFIT-diffuse.1.json │ │ ├── cc-pV5Z-RIFIT.1.element.json │ │ ├── cc-pV5Z-RIFIT.1.json │ │ ├── cc-pV6Z-RIFIT-diffuse.1.json │ │ ├── cc-pV6Z-RIFIT.1.element.json │ │ ├── cc-pV6Z-RIFIT.1.json │ │ ├── cc-pVDZ-RIFIT-diffuse.1.json │ │ ├── cc-pVDZ-RIFIT.1.element.json │ │ ├── cc-pVDZ-RIFIT.1.json │ │ ├── cc-pVQZ-JKFIT.1.element.json │ │ ├── cc-pVQZ-JKFIT.1.json │ │ ├── cc-pVQZ-RIFIT-diffuse.1.json │ │ ├── cc-pVQZ-RIFIT.1.element.json │ │ ├── cc-pVQZ-RIFIT.1.json │ │ ├── cc-pVTZ-JKFIT.1.element.json │ │ ├── cc-pVTZ-JKFIT.1.json │ │ ├── cc-pVTZ-RIFIT-diffuse.1.json │ │ ├── cc-pVTZ-RIFIT.1.element.json │ │ ├── cc-pVTZ-RIFIT.1.json │ │ ├── cc-pwCV5Z-RIFIT-diffuse.1.json │ │ ├── cc-pwCV5Z-RIFIT.1.element.json │ │ ├── cc-pwCV5Z-RIFIT.1.json │ │ ├── cc-pwCVDZ-RIFIT-diffuse.1.json │ │ ├── cc-pwCVDZ-RIFIT.1.element.json │ │ ├── cc-pwCVDZ-RIFIT.1.json │ │ ├── cc-pwCVQZ-RIFIT-diffuse.1.json │ │ ├── cc-pwCVQZ-RIFIT.1.element.json │ │ ├── cc-pwCVQZ-RIFIT.1.json │ │ ├── cc-pwCVTZ-RIFIT-diffuse.1.json │ │ ├── cc-pwCVTZ-RIFIT-diffuse_bross2013a.1.json │ │ ├── cc-pwCVTZ-RIFIT.1.element.json │ │ ├── cc-pwCVTZ-RIFIT.1.json │ │ └── cc-pwCVTZ-RIFIT_bross2013a.1.json │ ├── dunning_hay │ │ ├── cadpac-tz2p.1.element.json │ │ ├── cadpac-tz2p.1.json │ │ ├── dunhay-diffuse.0.json │ │ ├── dunhay-polarization.0.json │ │ ├── dunhay-rydberg.0.json │ │ ├── dunhay-rydberg2.0.json │ │ ├── dunhay_DZ.0.element.json │ │ ├── dunhay_DZ.0.json │ │ ├── dunhay_DZP.0.element.json │ │ ├── dunhay_DZP_diffuse.0.element.json │ │ ├── dunhay_DZP_rydberg.0.element.json │ │ ├── dunhay_DZ_rydberg.0.element.json │ │ ├── dunhay_DZ_rydberg2.0.element.json │ │ ├── dunhay_SV.0.element.json │ │ ├── dunhay_SV.0.json │ │ ├── dunhay_SVP.0.element.json │ │ ├── dunhay_SVP_diffuse.0.element.json │ │ ├── dunhay_SVP_diffuse_rydberg.0.element.json │ │ ├── dunhay_SVP_rydberg.0.element.json │ │ ├── dunhay_SV_rydberg.0.element.json │ │ ├── dunhay_SV_rydberg2.0.element.json │ │ ├── dunhay_TZ.0.element.json │ │ └── dunhay_TZ.0.json │ ├── dunning_pp │ │ └── bse_v0 │ │ │ ├── STUTTGART-MCDHF-RSC-ECP.0.json │ │ │ ├── aug-cc-pV5Z-PP.0.element.json │ │ │ ├── aug-cc-pVDZ-PP.0.element.json │ │ │ ├── aug-cc-pVQZ-PP.0.element.json │ │ │ ├── aug-cc-pVTZ-PP.0.element.json │ │ │ ├── aug-cc-pwCV5Z-PP.0.element.json │ │ │ ├── aug-cc-pwCVDZ-PP.0.element.json │ │ │ ├── aug-cc-pwCVQZ-PP.0.element.json │ │ │ ├── aug-cc-pwCVTZ-PP.0.element.json │ │ │ ├── cc-pV5Z-PP-add.0.json │ │ │ ├── cc-pV5Z-PP-diffuse.0.json │ │ │ ├── cc-pV5Z-PP.0.element.json │ │ │ ├── cc-pV5Z-PP.0.json │ │ │ ├── cc-pVDZ-PP-BSE.0.json │ │ │ ├── cc-pVDZ-PP-diffuse.0.json │ │ │ ├── cc-pVDZ-PP.0.element.json │ │ │ ├── cc-pVDZ-PP.0.json │ │ │ ├── cc-pVQZ-PP-add.0.json │ │ │ ├── cc-pVQZ-PP-diffuse.0.json │ │ │ ├── cc-pVQZ-PP.0.element.json │ │ │ ├── cc-pVQZ-PP.0.json │ │ │ ├── cc-pVTZ-PP-add.0.json │ │ │ ├── cc-pVTZ-PP-diffuse.0.json │ │ │ ├── cc-pVTZ-PP.0.element.json │ │ │ ├── cc-pVTZ-PP.0.json │ │ │ ├── cc-pwCV5Z-PP.0.element.json │ │ │ ├── cc-pwCV5Z-PP.0.json │ │ │ ├── cc-pwCVDZ-PP.0.element.json │ │ │ ├── cc-pwCVDZ-PP.0.json │ │ │ ├── cc-pwCVQZ-PP.0.element.json │ │ │ ├── cc-pwCVQZ-PP.0.json │ │ │ ├── cc-pwCVTZ-PP.0.element.json │ │ │ └── cc-pwCVTZ-PP.0.json │ ├── dunning_pp_fit │ │ └── bse_v0 │ │ │ ├── aug-cc-pV5Z-PP-OPTRI.0.element.json │ │ │ ├── aug-cc-pV5Z-PP-OPTRI.0.json │ │ │ ├── aug-cc-pV5Z-PP-RIFIT.0.element.json │ │ │ ├── aug-cc-pV5Z-PP-RIFIT.0.json │ │ │ ├── aug-cc-pVDZ-PP-OPTRI.0.element.json │ │ │ ├── aug-cc-pVDZ-PP-OPTRI.0.json │ │ │ ├── aug-cc-pVDZ-PP-RIFIT.0.element.json │ │ │ ├── aug-cc-pVQZ-PP-OPTRI.0.element.json │ │ │ ├── aug-cc-pVQZ-PP-OPTRI.0.json │ │ │ ├── aug-cc-pVQZ-PP-RIFIT.0.element.json │ │ │ ├── aug-cc-pVTZ-PP-OPTRI.0.element.json │ │ │ ├── aug-cc-pVTZ-PP-OPTRI.0.json │ │ │ ├── aug-cc-pVTZ-PP-RIFIT.0.element.json │ │ │ ├── aug-cc-pwCV5Z-PP-OPTRI.0.element.json │ │ │ ├── aug-cc-pwCV5Z-PP-OPTRI.0.json │ │ │ ├── aug-cc-pwCV5Z-PP-RIFIT.0.element.json │ │ │ ├── aug-cc-pwCVDZ-PP-OPTRI.0.element.json │ │ │ ├── aug-cc-pwCVDZ-PP-OPTRI.0.json │ │ │ ├── aug-cc-pwCVDZ-PP-RIFIT.0.element.json │ │ │ ├── aug-cc-pwCVQZ-PP-OPTRI.0.element.json │ │ │ ├── aug-cc-pwCVQZ-PP-OPTRI.0.json │ │ │ ├── aug-cc-pwCVQZ-PP-RIFIT.0.element.json │ │ │ ├── aug-cc-pwCVTZ-PP-OPTRI.0.element.json │ │ │ ├── aug-cc-pwCVTZ-PP-OPTRI.0.json │ │ │ ├── aug-cc-pwCVTZ-PP-RIFIT.0.element.json │ │ │ ├── cc-pV5Z-PP-RIFIT-diffuse.0.json │ │ │ ├── cc-pV5Z-PP-RIFIT.0.element.json │ │ │ ├── cc-pV5Z-PP-RIFIT.0.json │ │ │ ├── cc-pVDZ-PP-RIFIT-diffuse.0.json │ │ │ ├── cc-pVDZ-PP-RIFIT.0.element.json │ │ │ ├── cc-pVDZ-PP-RIFIT.0.json │ │ │ ├── cc-pVQZ-PP-RIFIT-diffuse.0.json │ │ │ ├── cc-pVQZ-PP-RIFIT.0.element.json │ │ │ ├── cc-pVQZ-PP-RIFIT.0.json │ │ │ ├── cc-pVTZ-PP-RIFIT-diffuse.0.json │ │ │ ├── cc-pVTZ-PP-RIFIT.0.element.json │ │ │ ├── cc-pVTZ-PP-RIFIT.0.json │ │ │ ├── cc-pwCV5Z-PP-RIFIT-diffuse.0.json │ │ │ ├── cc-pwCV5Z-PP-RIFIT.0.element.json │ │ │ ├── cc-pwCV5Z-PP-RIFIT.0.json │ │ │ ├── cc-pwCVDZ-PP-RIFIT-diffuse.0.json │ │ │ ├── cc-pwCVDZ-PP-RIFIT.0.element.json │ │ │ ├── cc-pwCVDZ-PP-RIFIT.0.json │ │ │ ├── cc-pwCVQZ-PP-RIFIT-diffuse.0.json │ │ │ ├── cc-pwCVQZ-PP-RIFIT.0.element.json │ │ │ ├── cc-pwCVQZ-PP-RIFIT.0.json │ │ │ ├── cc-pwCVTZ-PP-RIFIT-diffuse.0.json │ │ │ ├── cc-pwCVTZ-PP-RIFIT.0.element.json │ │ │ └── cc-pwCVTZ-PP-RIFIT.0.json │ ├── dunning_sf │ │ ├── cc-pV5Z_FI_SF_FW.0.element.json │ │ ├── cc-pV5Z_FI_SF_FW.0.json │ │ ├── cc-pV5Z_FI_SF_LC.0.element.json │ │ ├── cc-pV5Z_FI_SF_LC.0.json │ │ ├── cc-pV5Z_FI_SF_SC.0.element.json │ │ ├── cc-pV5Z_FI_SF_SC.0.json │ │ ├── cc-pV5Z_PT_SF_FW.0.element.json │ │ ├── cc-pV5Z_PT_SF_FW.0.json │ │ ├── cc-pV5Z_PT_SF_LC.0.element.json │ │ ├── cc-pV5Z_PT_SF_LC.0.json │ │ ├── cc-pV5Z_PT_SF_SC.0.element.json │ │ ├── cc-pV5Z_PT_SF_SC.0.json │ │ ├── cc-pVDZ_FI_SF_FW.0.element.json │ │ ├── cc-pVDZ_FI_SF_FW.0.json │ │ ├── cc-pVDZ_FI_SF_LC.0.element.json │ │ ├── cc-pVDZ_FI_SF_LC.0.json │ │ ├── cc-pVDZ_FI_SF_SC.0.element.json │ │ ├── cc-pVDZ_FI_SF_SC.0.json │ │ ├── cc-pVDZ_PT_SF_FW.0.element.json │ │ ├── cc-pVDZ_PT_SF_FW.0.json │ │ ├── cc-pVDZ_PT_SF_LC.0.element.json │ │ ├── cc-pVDZ_PT_SF_LC.0.json │ │ ├── cc-pVDZ_PT_SF_SC.0.element.json │ │ ├── cc-pVDZ_PT_SF_SC.0.json │ │ ├── cc-pVQZ_FI_SF_FW.0.element.json │ │ ├── cc-pVQZ_FI_SF_FW.0.json │ │ ├── cc-pVQZ_FI_SF_LC.0.element.json │ │ ├── cc-pVQZ_FI_SF_LC.0.json │ │ ├── cc-pVQZ_FI_SF_SC.0.element.json │ │ ├── cc-pVQZ_FI_SF_SC.0.json │ │ ├── cc-pVQZ_PT_SF_FW.0.element.json │ │ ├── cc-pVQZ_PT_SF_FW.0.json │ │ ├── cc-pVQZ_PT_SF_LC.0.element.json │ │ ├── cc-pVQZ_PT_SF_LC.0.json │ │ ├── cc-pVQZ_PT_SF_SC.0.element.json │ │ ├── cc-pVQZ_PT_SF_SC.0.json │ │ ├── cc-pVTZ_FI_SF_FW.0.element.json │ │ ├── cc-pVTZ_FI_SF_FW.0.json │ │ ├── cc-pVTZ_FI_SF_LC.0.element.json │ │ ├── cc-pVTZ_FI_SF_LC.0.json │ │ ├── cc-pVTZ_FI_SF_SC.0.element.json │ │ ├── cc-pVTZ_FI_SF_SC.0.json │ │ ├── cc-pVTZ_PT_SF_FW.0.element.json │ │ ├── cc-pVTZ_PT_SF_FW.0.json │ │ ├── cc-pVTZ_PT_SF_LC.0.element.json │ │ ├── cc-pVTZ_PT_SF_LC.0.json │ │ ├── cc-pVTZ_PT_SF_SC.0.element.json │ │ └── cc-pVTZ_PT_SF_SC.0.json │ ├── dunning_x2c │ │ ├── aug-cc-pVDZ-X2C.1.element.json │ │ ├── aug-cc-pVDZ-X2C.1.json │ │ ├── aug-cc-pVQZ-X2C.1.element.json │ │ ├── aug-cc-pVQZ-X2C.1.json │ │ ├── aug-cc-pVTZ-X2C.1.element.json │ │ ├── aug-cc-pVTZ-X2C.1.json │ │ ├── aug-cc-pwCVDZ-X2C.1.element.json │ │ ├── aug-cc-pwCVDZ-X2C.1.json │ │ ├── aug-cc-pwCVQZ-X2C.1.element.json │ │ ├── aug-cc-pwCVQZ-X2C.1.json │ │ ├── aug-cc-pwCVTZ-X2C.1.element.json │ │ ├── aug-cc-pwCVTZ-X2C.1.json │ │ ├── cc-pVDZ-X2C.1.element.json │ │ ├── cc-pVDZ-X2C.1.json │ │ ├── cc-pVQZ-X2C.1.element.json │ │ ├── cc-pVQZ-X2C.1.json │ │ ├── cc-pVTZ-X2C.1.element.json │ │ ├── cc-pVTZ-X2C.1.json │ │ ├── cc-pwCVDZ-X2C.1.element.json │ │ ├── cc-pwCVDZ-X2C.1.json │ │ ├── cc-pwCVQZ-X2C.1.element.json │ │ ├── cc-pwCVQZ-X2C.1.json │ │ ├── cc-pwCVTZ-X2C.1.element.json │ │ └── cc-pwCVTZ-X2C.1.json │ ├── dyall-aae2z.1.table.json │ ├── dyall-aae2z.metadata.json │ ├── dyall-aae3z.1.table.json │ ├── dyall-aae3z.metadata.json │ ├── dyall-aae4z.1.table.json │ ├── dyall-aae4z.metadata.json │ ├── dyall-acv2z.1.table.json │ ├── dyall-acv2z.metadata.json │ ├── dyall-acv3z.1.table.json │ ├── dyall-acv3z.metadata.json │ ├── dyall-acv4z.1.table.json │ ├── dyall-acv4z.metadata.json │ ├── dyall-ae2z.1.table.json │ ├── dyall-ae2z.metadata.json │ ├── dyall-ae3z.1.table.json │ ├── dyall-ae3z.metadata.json │ ├── dyall-ae4z.1.table.json │ ├── dyall-ae4z.metadata.json │ ├── dyall-av2z.1.table.json │ ├── dyall-av2z.metadata.json │ ├── dyall-av3z.1.table.json │ ├── dyall-av3z.metadata.json │ ├── dyall-av4z.1.table.json │ ├── dyall-av4z.metadata.json │ ├── dyall-cv2z.1.table.json │ ├── dyall-cv2z.metadata.json │ ├── dyall-cv3z.1.table.json │ ├── dyall-cv3z.metadata.json │ ├── dyall-cv4z.1.table.json │ ├── dyall-cv4z.metadata.json │ ├── dyall-v2z.1.table.json │ ├── dyall-v2z.metadata.json │ ├── dyall-v3z.1.table.json │ ├── dyall-v3z.metadata.json │ ├── dyall-v4z.1.table.json │ ├── dyall-v4z.metadata.json │ ├── dyall │ │ ├── dyall-aae2z.1.element.json │ │ ├── dyall-aae2z.1.json │ │ ├── dyall-aae3z.1.element.json │ │ ├── dyall-aae3z.1.json │ │ ├── dyall-aae4z.1.element.json │ │ ├── dyall-aae4z.1.json │ │ ├── dyall-acv2z.1.element.json │ │ ├── dyall-acv2z.1.json │ │ ├── dyall-acv3z.1.element.json │ │ ├── dyall-acv3z.1.json │ │ ├── dyall-acv4z.1.element.json │ │ ├── dyall-acv4z.1.json │ │ ├── dyall-ae2z.1.element.json │ │ ├── dyall-ae2z.1.json │ │ ├── dyall-ae3z.1.element.json │ │ ├── dyall-ae3z.1.json │ │ ├── dyall-ae4z.1.element.json │ │ ├── dyall-ae4z.1.json │ │ ├── dyall-av2z.1.element.json │ │ ├── dyall-av2z.1.json │ │ ├── dyall-av3z.1.element.json │ │ ├── dyall-av3z.1.json │ │ ├── dyall-av4z.1.element.json │ │ ├── dyall-av4z.1.json │ │ ├── dyall-cv2z.1.element.json │ │ ├── dyall-cv2z.1.json │ │ ├── dyall-cv3z.1.element.json │ │ ├── dyall-cv3z.1.json │ │ ├── dyall-cv4z.1.element.json │ │ ├── dyall-cv4z.1.json │ │ ├── dyall-v2z.1.element.json │ │ ├── dyall-v2z.1.json │ │ ├── dyall-v3z.1.element.json │ │ ├── dyall-v3z.1.json │ │ ├── dyall-v4z.1.element.json │ │ └── dyall-v4z.1.json │ ├── epc-10s10p10d10f.1.table.json │ ├── epc-10s10p10d10f.metadata.json │ ├── epc-8s8p8d.1.table.json │ ├── epc-8s8p8d.metadata.json │ ├── grimme │ │ ├── vdzp.1.element.json │ │ └── vdzp.1.json │ ├── huzinaga │ │ ├── MIDI.0.element.json │ │ ├── MIDI.0.json │ │ ├── MIDIX.0.element.json │ │ ├── MIDIX.0.json │ │ ├── MIDIX.1.element.json │ │ ├── MIDIX.1.json │ │ ├── MINI-scaled.0.element.json │ │ ├── MINI-scaled.0.json │ │ ├── MINI.0.element.json │ │ ├── MINI.0.json │ │ ├── WTBS.0.element.json │ │ └── WTBS.0.json │ ├── iglo │ │ ├── IGLOII.0.element.json │ │ ├── IGLOII.0.json │ │ ├── IGLOIII.0.element.json │ │ └── IGLOIII.0.json │ ├── jensen │ │ ├── admm-1.1.element.json │ │ ├── admm-1.1.json │ │ ├── admm-2.1.element.json │ │ ├── admm-2.1.json │ │ ├── admm-3.1.element.json │ │ ├── admm-3.1.json │ │ ├── aug-admm-1.1.element.json │ │ ├── aug-admm-1.1.json │ │ ├── aug-admm-2.1.element.json │ │ ├── aug-admm-2.1.json │ │ ├── aug-admm-3.1.element.json │ │ ├── aug-admm-3.1.json │ │ ├── aug-ccX-5Z.1.element.json │ │ ├── aug-ccX-5Z.1.json │ │ ├── aug-ccX-DZ.1.element.json │ │ ├── aug-ccX-DZ.1.json │ │ ├── aug-ccX-QZ.1.element.json │ │ ├── aug-ccX-QZ.1.json │ │ ├── aug-ccX-TZ.1.element.json │ │ ├── aug-ccX-TZ.1.json │ │ ├── aug-pcH-1.1.element.json │ │ ├── aug-pcH-1.1.json │ │ ├── aug-pcH-2.1.element.json │ │ ├── aug-pcH-2.1.json │ │ ├── aug-pcH-3.1.element.json │ │ ├── aug-pcH-3.1.json │ │ ├── aug-pcH-4.1.element.json │ │ ├── aug-pcH-4.1.json │ │ ├── aug-pcJ-0.1.element.json │ │ ├── aug-pcJ-0.1.json │ │ ├── aug-pcJ-1.1.element.json │ │ ├── aug-pcJ-1.1.json │ │ ├── aug-pcJ-2.1.element.json │ │ ├── aug-pcJ-2.1.json │ │ ├── aug-pcJ-3.1.element.json │ │ ├── aug-pcJ-3.1.json │ │ ├── aug-pcJ-4.1.element.json │ │ ├── aug-pcJ-4.1.json │ │ ├── aug-pcSseg-0.1.element.json │ │ ├── aug-pcSseg-0.1.json │ │ ├── aug-pcSseg-1.1.element.json │ │ ├── aug-pcSseg-1.1.json │ │ ├── aug-pcSseg-2.1.element.json │ │ ├── aug-pcSseg-2.1.json │ │ ├── aug-pcSseg-3.1.element.json │ │ ├── aug-pcSseg-3.1.json │ │ ├── aug-pcSseg-4.1.element.json │ │ ├── aug-pcSseg-4.1.json │ │ ├── aug-pcX-1.1.element.json │ │ ├── aug-pcX-1.1.json │ │ ├── aug-pcX-2.1.element.json │ │ ├── aug-pcX-2.1.json │ │ ├── aug-pcX-3.1.element.json │ │ ├── aug-pcX-3.1.json │ │ ├── aug-pcX-4.1.element.json │ │ ├── aug-pcX-4.1.json │ │ ├── aug-pcseg-0.1.element.json │ │ ├── aug-pcseg-0.1.json │ │ ├── aug-pcseg-1.1.element.json │ │ ├── aug-pcseg-1.1.json │ │ ├── aug-pcseg-2.1.element.json │ │ ├── aug-pcseg-2.1.json │ │ ├── aug-pcseg-3.1.element.json │ │ ├── aug-pcseg-3.1.json │ │ ├── aug-pcseg-4.1.element.json │ │ ├── aug-pcseg-4.1.json │ │ ├── bse_v0 │ │ │ ├── aug-pc-0.0.element.json │ │ │ ├── aug-pc-0.0.json │ │ │ ├── aug-pc-1.0.element.json │ │ │ ├── aug-pc-1.0.json │ │ │ ├── aug-pc-2.0.element.json │ │ │ ├── aug-pc-2.0.json │ │ │ ├── aug-pc-3.0.element.json │ │ │ ├── aug-pc-3.0.json │ │ │ ├── aug-pc-4.0.element.json │ │ │ ├── aug-pc-4.0.json │ │ │ ├── aug-pcJ-0.0.element.json │ │ │ ├── aug-pcJ-0.0.json │ │ │ ├── aug-pcJ-0_2006.0.element.json │ │ │ ├── aug-pcJ-0_2006.0.json │ │ │ ├── aug-pcJ-1.0.element.json │ │ │ ├── aug-pcJ-1.0.json │ │ │ ├── aug-pcJ-1_2006.0.element.json │ │ │ ├── aug-pcJ-1_2006.0.json │ │ │ ├── aug-pcJ-2.0.element.json │ │ │ ├── aug-pcJ-2.0.json │ │ │ ├── aug-pcJ-2_2006.0.element.json │ │ │ ├── aug-pcJ-2_2006.0.json │ │ │ ├── aug-pcJ-3.0.element.json │ │ │ ├── aug-pcJ-3.0.json │ │ │ ├── aug-pcJ-3_2006.0.element.json │ │ │ ├── aug-pcJ-3_2006.0.json │ │ │ ├── aug-pcJ-4.0.element.json │ │ │ ├── aug-pcJ-4.0.json │ │ │ ├── aug-pcJ-4_2006.0.element.json │ │ │ ├── aug-pcJ-4_2006.0.json │ │ │ ├── aug-pcS-0.0.element.json │ │ │ ├── aug-pcS-0.0.json │ │ │ ├── aug-pcS-1.0.element.json │ │ │ ├── aug-pcS-1.0.json │ │ │ ├── aug-pcS-2.0.element.json │ │ │ ├── aug-pcS-2.0.json │ │ │ ├── aug-pcS-3.0.element.json │ │ │ ├── aug-pcS-3.0.json │ │ │ ├── aug-pcS-4.0.element.json │ │ │ ├── aug-pcS-4.0.json │ │ │ ├── aug-pcSseg-0.0.element.json │ │ │ ├── aug-pcSseg-0.0.json │ │ │ ├── aug-pcSseg-1.0.element.json │ │ │ ├── aug-pcSseg-1.0.json │ │ │ ├── aug-pcSseg-2.0.element.json │ │ │ ├── aug-pcSseg-2.0.json │ │ │ ├── aug-pcSseg-3.0.element.json │ │ │ ├── aug-pcSseg-3.0.json │ │ │ ├── aug-pcSseg-4.0.element.json │ │ │ ├── aug-pcSseg-4.0.json │ │ │ ├── aug-pcseg-0.0.element.json │ │ │ ├── aug-pcseg-0.0.json │ │ │ ├── aug-pcseg-1.0.element.json │ │ │ ├── aug-pcseg-1.0.json │ │ │ ├── aug-pcseg-2.0.element.json │ │ │ ├── aug-pcseg-2.0.json │ │ │ ├── aug-pcseg-3.0.element.json │ │ │ ├── aug-pcseg-3.0.json │ │ │ ├── aug-pcseg-4.0.element.json │ │ │ ├── aug-pcseg-4.0.json │ │ │ ├── pc-0.0.element.json │ │ │ ├── pc-0.0.json │ │ │ ├── pc-1.0.element.json │ │ │ ├── pc-1.0.json │ │ │ ├── pc-2.0.element.json │ │ │ ├── pc-2.0.json │ │ │ ├── pc-3.0.element.json │ │ │ ├── pc-3.0.json │ │ │ ├── pc-4.0.element.json │ │ │ ├── pc-4.0.json │ │ │ ├── pcJ-0.0.element.json │ │ │ ├── pcJ-0.0.json │ │ │ ├── pcJ-0_2006.0.element.json │ │ │ ├── pcJ-0_2006.0.json │ │ │ ├── pcJ-1.0.element.json │ │ │ ├── pcJ-1.0.json │ │ │ ├── pcJ-1_2006.0.element.json │ │ │ ├── pcJ-1_2006.0.json │ │ │ ├── pcJ-2.0.element.json │ │ │ ├── pcJ-2.0.json │ │ │ ├── pcJ-2_2006.0.element.json │ │ │ ├── pcJ-2_2006.0.json │ │ │ ├── pcJ-3.0.element.json │ │ │ ├── pcJ-3.0.json │ │ │ ├── pcJ-3_2006.0.element.json │ │ │ ├── pcJ-3_2006.0.json │ │ │ ├── pcJ-4.0.element.json │ │ │ ├── pcJ-4.0.json │ │ │ ├── pcJ-4_2006.0.element.json │ │ │ ├── pcJ-4_2006.0.json │ │ │ ├── pcS-0.0.element.json │ │ │ ├── pcS-0.0.json │ │ │ ├── pcS-1.0.element.json │ │ │ ├── pcS-1.0.json │ │ │ ├── pcS-2.0.element.json │ │ │ ├── pcS-2.0.json │ │ │ ├── pcS-3.0.element.json │ │ │ ├── pcS-3.0.json │ │ │ ├── pcS-4.0.element.json │ │ │ ├── pcS-4.0.json │ │ │ ├── pcSseg-0.0.element.json │ │ │ ├── pcSseg-0.0.json │ │ │ ├── pcSseg-1.0.element.json │ │ │ ├── pcSseg-1.0.json │ │ │ ├── pcSseg-2.0.element.json │ │ │ ├── pcSseg-2.0.json │ │ │ ├── pcSseg-3.0.element.json │ │ │ ├── pcSseg-3.0.json │ │ │ ├── pcSseg-4.0.element.json │ │ │ ├── pcSseg-4.0.json │ │ │ ├── pcseg-0.0.element.json │ │ │ ├── pcseg-0.0.json │ │ │ ├── pcseg-1.0.element.json │ │ │ ├── pcseg-1.0.json │ │ │ ├── pcseg-2.0.element.json │ │ │ ├── pcseg-2.0.json │ │ │ ├── pcseg-3.0.element.json │ │ │ ├── pcseg-3.0.json │ │ │ ├── pcseg-4.0.element.json │ │ │ └── pcseg-4.0.json │ │ ├── ccX-5Z.1.element.json │ │ ├── ccX-5Z.1.json │ │ ├── ccX-DZ.1.element.json │ │ ├── ccX-DZ.1.json │ │ ├── ccX-QZ.1.element.json │ │ ├── ccX-QZ.1.json │ │ ├── ccX-TZ.1.element.json │ │ ├── ccX-TZ.1.json │ │ ├── pcH-1.1.element.json │ │ ├── pcH-1.1.json │ │ ├── pcH-2.1.element.json │ │ ├── pcH-2.1.json │ │ ├── pcH-3.1.element.json │ │ ├── pcH-3.1.json │ │ ├── pcH-4.1.element.json │ │ ├── pcH-4.1.json │ │ ├── pcJ-0.1.element.json │ │ ├── pcJ-0.1.json │ │ ├── pcJ-1.1.element.json │ │ ├── pcJ-1.1.json │ │ ├── pcJ-2.1.element.json │ │ ├── pcJ-2.1.json │ │ ├── pcJ-3.1.element.json │ │ ├── pcJ-3.1.json │ │ ├── pcJ-4.1.element.json │ │ ├── pcJ-4.1.json │ │ ├── pcSseg-0.1.element.json │ │ ├── pcSseg-0.1.json │ │ ├── pcSseg-1.1.element.json │ │ ├── pcSseg-1.1.json │ │ ├── pcSseg-2.1.element.json │ │ ├── pcSseg-2.1.json │ │ ├── pcSseg-3.1.element.json │ │ ├── pcSseg-3.1.json │ │ ├── pcSseg-4.1.element.json │ │ ├── pcSseg-4.1.json │ │ ├── pcX-1.1.element.json │ │ ├── pcX-1.1.json │ │ ├── pcX-2.1.element.json │ │ ├── pcX-2.1.json │ │ ├── pcX-3.1.element.json │ │ ├── pcX-3.1.json │ │ ├── pcX-4.1.element.json │ │ ├── pcX-4.1.json │ │ ├── pcseg-0.1.element.json │ │ ├── pcseg-0.1.json │ │ ├── pcseg-1.1.element.json │ │ ├── pcseg-1.1.json │ │ ├── pcseg-2.1.element.json │ │ ├── pcseg-2.1.json │ │ ├── pcseg-3.1.element.json │ │ ├── pcseg-3.1.json │ │ ├── pcseg-4.1.element.json │ │ └── pcseg-4.1.json │ ├── jgauss-dzp.1.table.json │ ├── jgauss-dzp.metadata.json │ ├── jgauss-qz2p.1.table.json │ ├── jgauss-qz2p.metadata.json │ ├── jgauss-qzp.1.table.json │ ├── jgauss-qzp.metadata.json │ ├── jgauss-tzp1.1.table.json │ ├── jgauss-tzp1.metadata.json │ ├── jgauss-tzp2.1.table.json │ ├── jgauss-tzp2.metadata.json │ ├── jgauss │ │ ├── jgauss-dzp.1.element.json │ │ ├── jgauss-dzp.1.json │ │ ├── jgauss-qz2p.1.element.json │ │ ├── jgauss-qz2p.1.json │ │ ├── jgauss-qzp.1.element.json │ │ ├── jgauss-qzp.1.json │ │ ├── jgauss-tzp1.1.element.json │ │ ├── jgauss-tzp1.1.json │ │ ├── jgauss-tzp2.1.element.json │ │ └── jgauss-tzp2.1.json │ ├── jorge-5ZP-DKH.0.table.json │ ├── jorge-5ZP-DKH.1.table.json │ ├── jorge-5ZP-DKH.metadata.json │ ├── jorge-5ZP-DKH.notes │ ├── jorge-5ZP-ZORA.1.table.json │ ├── jorge-5ZP-ZORA.metadata.json │ ├── jorge-5ZP.0.table.json │ ├── jorge-5ZP.1.table.json │ ├── jorge-5ZP.metadata.json │ ├── jorge-5ZP.notes │ ├── jorge-6ZP-DKH.0.table.json │ ├── jorge-6ZP-DKH.1.table.json │ ├── jorge-6ZP-DKH.metadata.json │ ├── jorge-6ZP-DKH.notes │ ├── jorge-6ZP-ZORA.1.table.json │ ├── jorge-6ZP-ZORA.metadata.json │ ├── jorge-6ZP.0.table.json │ ├── jorge-6ZP.1.table.json │ ├── jorge-6ZP.metadata.json │ ├── jorge-6ZP.notes │ ├── jorge-A5ZP.0.table.json │ ├── jorge-A5ZP.1.table.json │ ├── jorge-A5ZP.metadata.json │ ├── jorge-A5ZP.notes │ ├── jorge-ADZP.0.table.json │ ├── jorge-ADZP.1.table.json │ ├── jorge-ADZP.metadata.json │ ├── jorge-ADZP.notes │ ├── jorge-AQZP.0.table.json │ ├── jorge-AQZP.1.table.json │ ├── jorge-AQZP.metadata.json │ ├── jorge-AQZP.notes │ ├── jorge-ATZP-ZORA.1.table.json │ ├── jorge-ATZP-ZORA.metadata.json │ ├── jorge-ATZP.0.table.json │ ├── jorge-ATZP.1.table.json │ ├── jorge-ATZP.metadata.json │ ├── jorge-ATZP.notes │ ├── jorge-DZP-DKH.0.table.json │ ├── jorge-DZP-DKH.1.table.json │ ├── jorge-DZP-DKH.metadata.json │ ├── jorge-DZP-DKH.notes │ ├── jorge-DZP-ZORA.1.table.json │ ├── jorge-DZP-ZORA.metadata.json │ ├── jorge-DZP.0.table.json │ ├── jorge-DZP.1.table.json │ ├── jorge-DZP.metadata.json │ ├── jorge-DZP.notes │ ├── jorge-QZP-DKH.0.table.json │ ├── jorge-QZP-DKH.1.table.json │ ├── jorge-QZP-DKH.metadata.json │ ├── jorge-QZP-DKH.notes │ ├── jorge-QZP-ZORA.1.table.json │ ├── jorge-QZP-ZORA.metadata.json │ ├── jorge-QZP.0.table.json │ ├── jorge-QZP.1.table.json │ ├── jorge-QZP.metadata.json │ ├── jorge-QZP.notes │ ├── jorge-TZP-DKH.0.table.json │ ├── jorge-TZP-DKH.1.table.json │ ├── jorge-TZP-DKH.metadata.json │ ├── jorge-TZP-DKH.notes │ ├── jorge-TZP-ZORA.1.table.json │ ├── jorge-TZP-ZORA.metadata.json │ ├── jorge-TZP.0.table.json │ ├── jorge-TZP.1.table.json │ ├── jorge-TZP.metadata.json │ ├── jorge-TZP.notes │ ├── jorge │ │ ├── 5ZP-DKH.1.element.json │ │ ├── 5ZP-DKH.1.json │ │ ├── 5ZP-ZORA.1.element.json │ │ ├── 5ZP-ZORA.1.json │ │ ├── 5ZP.1.element.json │ │ ├── 5ZP.1.json │ │ ├── 6ZP-DKH.1.element.json │ │ ├── 6ZP-DKH.1.json │ │ ├── 6ZP-ZORA.1.element.json │ │ ├── 6ZP-ZORA.1.json │ │ ├── 6ZP.1.element.json │ │ ├── 6ZP.1.json │ │ ├── A5ZP.1.element.json │ │ ├── A5ZP.1.json │ │ ├── A6ZP.1.element.json │ │ ├── A6ZP.1.json │ │ ├── ADZP.1.element.json │ │ ├── ADZP.1.json │ │ ├── AQZP.1.element.json │ │ ├── AQZP.1.json │ │ ├── ATZP-ZORA.1.element.json │ │ ├── ATZP-ZORA.1.json │ │ ├── ATZP.1.element.json │ │ ├── ATZP.1.json │ │ ├── DZP-DKH.1.element.json │ │ ├── DZP-DKH.1.json │ │ ├── DZP-ZORA.1.element.json │ │ ├── DZP-ZORA.1.json │ │ ├── DZP.1.element.json │ │ ├── DZP.1.json │ │ ├── QZP-DKH.1.element.json │ │ ├── QZP-DKH.1.json │ │ ├── QZP-ZORA.1.element.json │ │ ├── QZP-ZORA.1.json │ │ ├── QZP.1.element.json │ │ ├── QZP.1.json │ │ ├── TZP-DKH.1.element.json │ │ ├── TZP-DKH.1.json │ │ ├── TZP-ZORA.1.element.json │ │ ├── TZP-ZORA.1.json │ │ ├── TZP-ZORA_Cs_Ac.1.json │ │ ├── TZP.1.element.json │ │ ├── TZP.1.json │ │ └── bse_v0 │ │ │ ├── 5ZP-DKH.0.element.json │ │ │ ├── 5ZP-DKH.0.json │ │ │ ├── 5ZP.0.element.json │ │ │ ├── 5ZP.0.json │ │ │ ├── 6ZP-DKH.0.element.json │ │ │ ├── 6ZP-DKH.0.json │ │ │ ├── 6ZP.0.element.json │ │ │ ├── 6ZP.0.json │ │ │ ├── A5ZP.0.element.json │ │ │ ├── A5ZP.0.json │ │ │ ├── ADZP.0.element.json │ │ │ ├── ADZP.0.json │ │ │ ├── AQZP.0.element.json │ │ │ ├── AQZP.0.json │ │ │ ├── ATZP.0.element.json │ │ │ ├── ATZP.0.json │ │ │ ├── DZP-DKH.0.element.json │ │ │ ├── DZP-DKH.0.json │ │ │ ├── DZP.0.element.json │ │ │ ├── DZP.0.json │ │ │ ├── QZP-DKH.0.element.json │ │ │ ├── QZP-DKH.0.json │ │ │ ├── QZP.0.element.json │ │ │ ├── QZP.0.json │ │ │ ├── TZP-DKH.0.element.json │ │ │ ├── TZP-DKH.0.json │ │ │ ├── TZP.0.element.json │ │ │ └── TZP.0.json │ ├── jul-cc-pVD+dZ.0.table.json │ ├── jul-cc-pVD+dZ.metadata.json │ ├── jul-cc-pVD+dZ.notes │ ├── jul-cc-pVQ+dZ.0.table.json │ ├── jul-cc-pVQ+dZ.metadata.json │ ├── jul-cc-pVQ+dZ.notes │ ├── jul-cc-pVT+dZ.0.table.json │ ├── jul-cc-pVT+dZ.metadata.json │ ├── jul-cc-pVT+dZ.notes │ ├── jun-cc-pVD+dZ.0.table.json │ ├── jun-cc-pVD+dZ.metadata.json │ ├── jun-cc-pVD+dZ.notes │ ├── jun-cc-pVQ+dZ.0.table.json │ ├── jun-cc-pVQ+dZ.metadata.json │ ├── jun-cc-pVQ+dZ.notes │ ├── jun-cc-pVT+dZ.0.table.json │ ├── jun-cc-pVT+dZ.metadata.json │ ├── jun-cc-pVT+dZ.notes │ ├── koga │ │ ├── koga_atomic.1.element.json │ │ └── koga_atomic.1.json │ ├── koga_atomic.1.table.json │ ├── koga_atomic.metadata.json │ ├── lanl │ │ ├── LANL08+.0.element.json │ │ ├── LANL08-diffuse.0.json │ │ ├── LANL08-f-polarization.0.json │ │ ├── LANL08.0.element.json │ │ ├── LANL08.0.json │ │ ├── LANL08d.0.element.json │ │ ├── LANL08f.0.element.json │ │ ├── LANL2DZ-ECP.0.element.json │ │ ├── LANL2DZ-ECP.0.json │ │ ├── LANL2DZ-diffuse.0.json │ │ ├── LANL2DZ-polarization.0.json │ │ ├── LANL2DZ.0.element.json │ │ ├── LANL2DZ.0.json │ │ ├── LANL2DZdp.0.element.json │ │ ├── LANL2TZ(f).0.element.json │ │ ├── LANL2TZ+.0.element.json │ │ ├── LANL2TZ.0.element.json │ │ ├── LANL2TZ.0.json │ │ ├── MODIFIEDLANL2DZ.0.element.json │ │ └── MODIFIEDLANL2DZ.0.json │ ├── lehtola_emd │ │ ├── ccemd-2.0.element.json │ │ ├── ccemd-2.0.json │ │ ├── ccemd-3.0.element.json │ │ ├── ccemd-3.0.json │ │ ├── coemd-2.0.element.json │ │ ├── coemd-2.0.json │ │ ├── coemd-3.0.element.json │ │ ├── coemd-3.0.json │ │ ├── coemd-4.0.element.json │ │ ├── coemd-4.0.json │ │ ├── coemd-ref.0.element.json │ │ ├── coemd-ref.0.json │ │ ├── pcemd-2.0.element.json │ │ ├── pcemd-2.0.json │ │ ├── pcemd-3.0.element.json │ │ ├── pcemd-3.0.json │ │ ├── pcemd-4.0.element.json │ │ ├── pcemd-4.0.json │ │ ├── un-ccemd-ref.0.element.json │ │ ├── un-ccemd-ref.0.json │ │ ├── un-pcemd-ref.0.element.json │ │ └── un-pcemd-ref.0.json │ ├── lehtola_hgbs │ │ ├── AHGBS-5.1.element.json │ │ ├── AHGBS-5.1.json │ │ ├── AHGBS-7.1.element.json │ │ ├── AHGBS-7.1.json │ │ ├── AHGBS-9.1.element.json │ │ ├── AHGBS-9.1.json │ │ ├── AHGBSP1-5.1.element.json │ │ ├── AHGBSP1-5.1.json │ │ ├── AHGBSP1-7.1.element.json │ │ ├── AHGBSP1-7.1.json │ │ ├── AHGBSP1-9.1.element.json │ │ ├── AHGBSP1-9.1.json │ │ ├── AHGBSP2-5.1.element.json │ │ ├── AHGBSP2-5.1.json │ │ ├── AHGBSP2-7.1.element.json │ │ ├── AHGBSP2-7.1.json │ │ ├── AHGBSP2-9.1.element.json │ │ ├── AHGBSP2-9.1.json │ │ ├── AHGBSP3-5.1.element.json │ │ ├── AHGBSP3-5.1.json │ │ ├── AHGBSP3-7.1.element.json │ │ ├── AHGBSP3-7.1.json │ │ ├── AHGBSP3-9.1.element.json │ │ ├── AHGBSP3-9.1.json │ │ ├── HGBS-5.1.element.json │ │ ├── HGBS-5.1.json │ │ ├── HGBS-7.1.element.json │ │ ├── HGBS-7.1.json │ │ ├── HGBS-9.1.element.json │ │ ├── HGBS-9.1.json │ │ ├── HGBSP1-5.1.element.json │ │ ├── HGBSP1-5.1.json │ │ ├── HGBSP1-7.1.element.json │ │ ├── HGBSP1-7.1.json │ │ ├── HGBSP1-9.1.element.json │ │ ├── HGBSP1-9.1.json │ │ ├── HGBSP2-5.1.element.json │ │ ├── HGBSP2-5.1.json │ │ ├── HGBSP2-7.1.element.json │ │ ├── HGBSP2-7.1.json │ │ ├── HGBSP2-9.1.element.json │ │ ├── HGBSP2-9.1.json │ │ ├── HGBSP3-5.1.element.json │ │ ├── HGBSP3-5.1.json │ │ ├── HGBSP3-7.1.element.json │ │ ├── HGBSP3-7.1.json │ │ ├── HGBSP3-9.1.element.json │ │ └── HGBSP3-9.1.json │ ├── lehtola_sap │ │ ├── sap_grasp_large.1.element.json │ │ ├── sap_grasp_large.1.json │ │ ├── sap_grasp_small.1.element.json │ │ ├── sap_grasp_small.1.json │ │ ├── sap_helfem_large.1.element.json │ │ ├── sap_helfem_large.1.json │ │ ├── sap_helfem_small.1.element.json │ │ └── sap_helfem_small.1.json │ ├── m6-31G.0.table.json │ ├── m6-31G.metadata.json │ ├── m6-31G.notes │ ├── m6-31GS.0.table.json │ ├── m6-31GS.metadata.json │ ├── m6-31GS.notes │ ├── may-cc-pVQ+dZ.0.table.json │ ├── may-cc-pVQ+dZ.metadata.json │ ├── may-cc-pVQ+dZ.notes │ ├── may-cc-pVT+dZ.0.table.json │ ├── may-cc-pVT+dZ.metadata.json │ ├── may-cc-pVT+dZ.notes │ ├── nasa │ │ ├── NASA_Ames_cc-pCV5Z.0.element.json │ │ ├── NASA_Ames_cc-pCV5Z.0.json │ │ ├── NASA_Ames_cc-pCVQZ.0.element.json │ │ ├── NASA_Ames_cc-pCVQZ.0.json │ │ ├── NASA_Ames_cc-pCVTZ.0.element.json │ │ ├── NASA_Ames_cc-pCVTZ.0.json │ │ ├── NASA_Ames_cc-pV5Z.0.element.json │ │ ├── NASA_Ames_cc-pV5Z.0.json │ │ ├── NASA_Ames_cc-pVQZ.0.element.json │ │ ├── NASA_Ames_cc-pVQZ.0.json │ │ ├── NASA_Ames_cc-pVTZ.0.element.json │ │ └── NASA_Ames_cc-pVTZ.0.json │ ├── orp.1.table.json │ ├── orp.metadata.json │ ├── orp │ │ ├── orp.1.element.json │ │ └── orp.1.json │ ├── pV6Z.0.table.json │ ├── pV6Z.metadata.json │ ├── pV6Z.notes │ ├── pV7Z.0.table.json │ ├── pV7Z.metadata.json │ ├── pV7Z.notes │ ├── partridge │ │ ├── PARTRIDGE1.0.element.json │ │ ├── PARTRIDGE1.0.json │ │ ├── PARTRIDGE2.0.element.json │ │ ├── PARTRIDGE2.0.json │ │ ├── PARTRIDGE3.0.element.json │ │ ├── PARTRIDGE3.0.json │ │ ├── PARTRIDGE4.0.element.json │ │ └── PARTRIDGE4.0.json │ ├── paschoal │ │ ├── NLO-V.0.element.json │ │ ├── NLO-V.0.json │ │ ├── NMR-DKHTZ2P.0.element.json │ │ ├── NMR-DKHTZ2P.0.json │ │ ├── PT-MDZP.0.element.json │ │ └── PT-MDZP.0.json │ ├── paw-l05.1.table.json │ ├── paw-l05.metadata.json │ ├── paw-l1-contracted.1.table.json │ ├── paw-l1-contracted.metadata.json │ ├── paw-l1.1.table.json │ ├── paw-l1.metadata.json │ ├── paw-l2-contracted.1.table.json │ ├── paw-l2-contracted.metadata.json │ ├── paw-l2.1.table.json │ ├── paw-l2.metadata.json │ ├── paw │ │ ├── paw-l05.1.element.json │ │ ├── paw-l05.1.json │ │ ├── paw-l1-contracted.1.element.json │ │ ├── paw-l1-contracted.1.json │ │ ├── paw-l1.1.element.json │ │ ├── paw-l1.1.json │ │ ├── paw-l2-contracted.1.element.json │ │ ├── paw-l2-contracted.1.json │ │ ├── paw-l2.1.element.json │ │ └── paw-l2.1.json │ ├── pb │ │ ├── epc-10s10p10d10f.1.element.json │ │ ├── epc-10s10p10d10f.1.json │ │ ├── epc-8s8p8d.1.element.json │ │ ├── epc-8s8p8d.1.json │ │ ├── pb4-d.1.element.json │ │ ├── pb4-d.1.json │ │ ├── pb4-f1.1.element.json │ │ ├── pb4-f1.1.json │ │ ├── pb4-f2.1.element.json │ │ ├── pb4-f2.1.json │ │ ├── pb5-d.1.element.json │ │ ├── pb5-d.1.json │ │ ├── pb5-f.1.element.json │ │ ├── pb5-f.1.json │ │ ├── pb5-g.1.element.json │ │ ├── pb5-g.1.json │ │ ├── pb6-d.1.element.json │ │ ├── pb6-d.1.json │ │ ├── pb6-f.1.element.json │ │ ├── pb6-f.1.json │ │ ├── pb6-g.1.element.json │ │ ├── pb6-g.1.json │ │ ├── pb6-h.1.element.json │ │ └── pb6-h.1.json │ ├── pb4-d.1.table.json │ ├── pb4-d.metadata.json │ ├── pb4-f1.1.table.json │ ├── pb4-f1.metadata.json │ ├── pb4-f2.1.table.json │ ├── pb4-f2.metadata.json │ ├── pb5-d.1.table.json │ ├── pb5-d.metadata.json │ ├── pb5-f.1.table.json │ ├── pb5-f.metadata.json │ ├── pb5-g.1.table.json │ ├── pb5-g.metadata.json │ ├── pb6-d.1.table.json │ ├── pb6-d.metadata.json │ ├── pb6-f.1.table.json │ ├── pb6-f.metadata.json │ ├── pb6-g.1.table.json │ ├── pb6-g.metadata.json │ ├── pb6-h.1.table.json │ ├── pb6-h.metadata.json │ ├── pc-0.0.table.json │ ├── pc-0.metadata.json │ ├── pc-0.notes │ ├── pc-1.0.table.json │ ├── pc-1.metadata.json │ ├── pc-1.notes │ ├── pc-2.0.table.json │ ├── pc-2.metadata.json │ ├── pc-2.notes │ ├── pc-3.0.table.json │ ├── pc-3.metadata.json │ ├── pc-3.notes │ ├── pc-4.0.table.json │ ├── pc-4.metadata.json │ ├── pc-4.notes │ ├── pcH-1.1.table.json │ ├── pcH-1.metadata.json │ ├── pcH-2.1.table.json │ ├── pcH-2.metadata.json │ ├── pcH-3.1.table.json │ ├── pcH-3.metadata.json │ ├── pcH-4.1.table.json │ ├── pcH-4.metadata.json │ ├── pcJ-0.0.table.json │ ├── pcJ-0.1.table.json │ ├── pcJ-0.metadata.json │ ├── pcJ-0.notes │ ├── pcJ-0_2006.0.table.json │ ├── pcJ-0_2006.metadata.json │ ├── pcJ-0_2006.notes │ ├── pcJ-1.0.table.json │ ├── pcJ-1.1.table.json │ ├── pcJ-1.metadata.json │ ├── pcJ-1.notes │ ├── pcJ-1_2006.0.table.json │ ├── pcJ-1_2006.metadata.json │ ├── pcJ-1_2006.notes │ ├── pcJ-2.0.table.json │ ├── pcJ-2.1.table.json │ ├── pcJ-2.metadata.json │ ├── pcJ-2.notes │ ├── pcJ-2_2006.0.table.json │ ├── pcJ-2_2006.metadata.json │ ├── pcJ-2_2006.notes │ ├── pcJ-3.0.table.json │ ├── pcJ-3.1.table.json │ ├── pcJ-3.metadata.json │ ├── pcJ-3.notes │ ├── pcJ-3_2006.0.table.json │ ├── pcJ-3_2006.metadata.json │ ├── pcJ-3_2006.notes │ ├── pcJ-4.0.table.json │ ├── pcJ-4.1.table.json │ ├── pcJ-4.metadata.json │ ├── pcJ-4.notes │ ├── pcJ-4_2006.0.table.json │ ├── pcJ-4_2006.metadata.json │ ├── pcJ-4_2006.notes │ ├── pcS-0.0.table.json │ ├── pcS-0.metadata.json │ ├── pcS-0.notes │ ├── pcS-1.0.table.json │ ├── pcS-1.metadata.json │ ├── pcS-1.notes │ ├── pcS-2.0.table.json │ ├── pcS-2.metadata.json │ ├── pcS-2.notes │ ├── pcS-3.0.table.json │ ├── pcS-3.metadata.json │ ├── pcS-3.notes │ ├── pcS-4.0.table.json │ ├── pcS-4.metadata.json │ ├── pcS-4.notes │ ├── pcSseg-0.0.table.json │ ├── pcSseg-0.1.table.json │ ├── pcSseg-0.metadata.json │ ├── pcSseg-0.notes │ ├── pcSseg-1.0.table.json │ ├── pcSseg-1.1.table.json │ ├── pcSseg-1.metadata.json │ ├── pcSseg-1.notes │ ├── pcSseg-2.0.table.json │ ├── pcSseg-2.1.table.json │ ├── pcSseg-2.metadata.json │ ├── pcSseg-2.notes │ ├── pcSseg-3.0.table.json │ ├── pcSseg-3.1.table.json │ ├── pcSseg-3.metadata.json │ ├── pcSseg-3.notes │ ├── pcSseg-4.0.table.json │ ├── pcSseg-4.1.table.json │ ├── pcSseg-4.metadata.json │ ├── pcSseg-4.notes │ ├── pcX-1.1.table.json │ ├── pcX-1.metadata.json │ ├── pcX-2.1.table.json │ ├── pcX-2.metadata.json │ ├── pcX-3.1.table.json │ ├── pcX-3.metadata.json │ ├── pcX-4.1.table.json │ ├── pcX-4.metadata.json │ ├── pcemd-2.0.table.json │ ├── pcemd-2.metadata.json │ ├── pcemd-2.notes │ ├── pcemd-3.0.table.json │ ├── pcemd-3.metadata.json │ ├── pcemd-3.notes │ ├── pcemd-4.0.table.json │ ├── pcemd-4.metadata.json │ ├── pcemd-4.notes │ ├── pcseg-0.0.table.json │ ├── pcseg-0.1.table.json │ ├── pcseg-0.metadata.json │ ├── pcseg-0.notes │ ├── pcseg-1.0.table.json │ ├── pcseg-1.1.table.json │ ├── pcseg-1.metadata.json │ ├── pcseg-1.notes │ ├── pcseg-2.0.table.json │ ├── pcseg-2.1.table.json │ ├── pcseg-2.metadata.json │ ├── pcseg-2.notes │ ├── pcseg-3.0.table.json │ ├── pcseg-3.1.table.json │ ├── pcseg-3.metadata.json │ ├── pcseg-3.notes │ ├── pcseg-4.0.table.json │ ├── pcseg-4.1.table.json │ ├── pcseg-4.metadata.json │ ├── pcseg-4.notes │ ├── pec │ │ ├── pecJ-1.1.element.json │ │ ├── pecJ-1.1.json │ │ ├── pecJ-2.1.element.json │ │ └── pecJ-2.1.json │ ├── pecJ-1.1.table.json │ ├── pecJ-1.metadata.json │ ├── pecJ-2.1.table.json │ ├── pecJ-2.metadata.json │ ├── pob-DZVP-rev2.1.table.json │ ├── pob-DZVP-rev2.metadata.json │ ├── pob-TZVP-rev2.1.table.json │ ├── pob-TZVP-rev2.metadata.json │ ├── pob-TZVP.1.table.json │ ├── pob-TZVP.2.table.json │ ├── pob-TZVP.metadata.json │ ├── pob │ │ ├── pob-DZVP-rev2.1.element.json │ │ ├── pob-DZVP-rev2.1.json │ │ ├── pob-TZVP-rev2.1.element.json │ │ ├── pob-TZVP-rev2.1.json │ │ ├── pob-TZVP.1.element.json │ │ ├── pob-TZVP.1.json │ │ ├── pob-TZVP.2.element.json │ │ └── pob-TZVP.2.json │ ├── pople │ │ ├── 21G.1.element.json │ │ ├── 21G │ │ │ ├── 21G.1.json │ │ │ ├── 3-21G-core.1.json │ │ │ ├── 3-21G.1.json │ │ │ ├── 5-21G.1.json │ │ │ ├── 6-21G-core.1.json │ │ │ └── 6-21G-valence.1.json │ │ ├── 3-21G.1.element.json │ │ ├── 31G.1.element.json │ │ ├── 31G │ │ │ ├── 31G-diffuse.1.json │ │ │ ├── 31G-p-polarization.1.json │ │ │ ├── 31G.1.json │ │ │ └── 4-31G.1.json │ │ ├── 31GSS.1.element.json │ │ ├── 31PPG.1.element.json │ │ ├── 31PPGSS.1.element.json │ │ ├── 4-31G.1.element.json │ │ ├── 5-21G.1.element.json │ │ ├── 6-21G.1.element.json │ │ ├── 6-311GSS-RIFIT.1.element.json │ │ ├── 6-311GSS-RIFIT.1.json │ │ ├── 6-31G.1.element.json │ │ ├── 6-31G │ │ │ ├── 6-31G-d-polarization.1.json │ │ │ ├── 6-31G-diffuse.1.json │ │ │ ├── 6-31G-valence.1.json │ │ │ └── 6-31G.1.json │ │ ├── 6-31GS.1.element.json │ │ ├── 6-31GSS-RIFIT.1.element.json │ │ ├── 6-31GSS-RIFIT.1.json │ │ ├── 6-31PG.1.element.json │ │ ├── 6-31PGS.1.element.json │ │ └── bse_v0 │ │ │ ├── 21G.0.element.json │ │ │ ├── 21G.0.json │ │ │ ├── 3-21G-core.0.json │ │ │ ├── 3-21G.0.element.json │ │ │ ├── 3-21G.0.json │ │ │ ├── 311G(2pd).0.element.json │ │ │ ├── 311G-2p-polarization.0.json │ │ │ ├── 311G-3p-polarization.0.json │ │ │ ├── 311G-d-polarization.0.json │ │ │ ├── 311G-p-polarization.0.json │ │ │ ├── 311G.0.element.json │ │ │ ├── 311G.0.json │ │ │ ├── 311GSS.0.element.json │ │ │ ├── 311PPG(2p).0.element.json │ │ │ ├── 311PPG(3pd).0.element.json │ │ │ ├── 311PPG.0.element.json │ │ │ ├── 311PPGSS.0.element.json │ │ │ ├── 31G(2p)-H-BSE.0.element.json │ │ │ ├── 31G(2p).0.element.json │ │ │ ├── 31G(3pd)-H-BSE.0.element.json │ │ │ ├── 31G(3pd).0.element.json │ │ │ ├── 31G-H-BSE.0.element.json │ │ │ ├── 31G-diffuse.0.json │ │ │ ├── 31G-p-polarization.0.json │ │ │ ├── 31G.0.element.json │ │ │ ├── 31G.0.json │ │ │ ├── 31GSS-H-BSE.0.element.json │ │ │ ├── 31GSS.0.element.json │ │ │ ├── 31PPG-H-BSE.0.element.json │ │ │ ├── 31PPGSS-H-BSE.0.element.json │ │ │ ├── 4-31G.0.element.json │ │ │ ├── 4-31G.0.json │ │ │ ├── 5-21G.0.element.json │ │ │ ├── 5-21G.0.json │ │ │ ├── 6-21G-core.0.json │ │ │ ├── 6-21G-valence.0.json │ │ │ ├── 6-311G(2df).0.element.json │ │ │ ├── 6-311G(3df).0.json │ │ │ ├── 6-311G-2d-polarization.0.json │ │ │ ├── 6-311G-3d-polarization.0.json │ │ │ ├── 6-311G-d-polarization.0.json │ │ │ ├── 6-311G-f-polarization.0.json │ │ │ ├── 6-311G.0.element.json │ │ │ ├── 6-311G.0.json │ │ │ ├── 6-311GS.0.element.json │ │ │ ├── 6-311PG(2d).0.element.json │ │ │ ├── 6-311PG(3df).0.element.json │ │ │ ├── 6-311PG.0.element.json │ │ │ ├── 6-311PGS.0.element.json │ │ │ ├── 6-31G(2df).0.element.json │ │ │ ├── 6-31G(3df).0.element.json │ │ │ ├── 6-31G-2d-polarization.0.json │ │ │ ├── 6-31G-3d-polarization.0.json │ │ │ ├── 6-31G-H-BSE.0.json │ │ │ ├── 6-31G-d-polarization.0.json │ │ │ ├── 6-31G-diffuse.0.json │ │ │ ├── 6-31G-valence.0.json │ │ │ ├── 6-31G.0.element.json │ │ │ ├── 6-31G.0.json │ │ │ ├── 6-31GS.0.element.json │ │ │ ├── 6-31PG.0.element.json │ │ │ └── 6-31PGS.0.element.json │ ├── pople_mod │ │ └── bse_v0 │ │ │ ├── m6-31G.0.element.json │ │ │ ├── m6-31G.0.json │ │ │ ├── m6-31GS.0.element.json │ │ │ ├── m6-31GS.0.json │ │ │ ├── s3-21G.0.element.json │ │ │ ├── s3-21G.0.json │ │ │ ├── s3-21GS.0.element.json │ │ │ ├── s3-21GS.0.json │ │ │ ├── s6-31G.0.element.json │ │ │ ├── s6-31G.0.json │ │ │ ├── s6-31GS.0.element.json │ │ │ └── s6-31GS.0.json │ ├── psx-dz.1.table.json │ ├── psx-dz.metadata.json │ ├── psx-qz.1.table.json │ ├── psx-qz.metadata.json │ ├── psx-tz.1.table.json │ ├── psx-tz.metadata.json │ ├── psx │ │ ├── psx-dz.1.element.json │ │ ├── psx-dz.1.json │ │ ├── psx-qz.1.element.json │ │ ├── psx-qz.1.json │ │ ├── psx-tz.1.element.json │ │ └── psx-tz.1.json │ ├── ranasinghe │ │ ├── 2ZaPa-NR-CV.1.element.json │ │ ├── 2ZaPa-NR.1.element.json │ │ ├── 2ZaPa-NR.1.json │ │ ├── 2zap.1.element.json │ │ ├── 2zap.1.json │ │ ├── 3ZaPa-NR-CV.1.element.json │ │ ├── 3ZaPa-NR.1.element.json │ │ ├── 3ZaPa-NR.1.json │ │ ├── 3zap.1.element.json │ │ ├── 3zap.1.json │ │ ├── 4ZaPa-NR-CV.1.element.json │ │ ├── 4ZaPa-NR.1.element.json │ │ ├── 4ZaPa-NR.1.json │ │ ├── 4zap.1.element.json │ │ ├── 4zap.1.json │ │ ├── 5ZaPa-NR-CV.1.element.json │ │ ├── 5ZaPa-NR.1.element.json │ │ ├── 5ZaPa-NR.1.json │ │ ├── 5zap.1.element.json │ │ ├── 5zap.1.json │ │ ├── 6ZaPa-NR.1.element.json │ │ ├── 6ZaPa-NR.1.json │ │ ├── 6zap.1.element.json │ │ ├── 6zap.1.json │ │ ├── 7ZaPa-NR.1.element.json │ │ ├── 7ZaPa-NR.1.json │ │ └── bse_v0 │ │ │ ├── 2ZaPa-NR-CV.0.element.json │ │ │ ├── 2ZaPa-NR-coreval.0.json │ │ │ ├── 2ZaPa-NR.0.element.json │ │ │ ├── 2ZaPa-NR.0.json │ │ │ ├── 3ZaPa-NR-CV.0.element.json │ │ │ ├── 3ZaPa-NR-coreval.0.json │ │ │ ├── 3ZaPa-NR.0.element.json │ │ │ ├── 3ZaPa-NR.0.json │ │ │ ├── 4ZaPa-NR-CV.0.element.json │ │ │ ├── 4ZaPa-NR-coreval.0.json │ │ │ ├── 4ZaPa-NR.0.element.json │ │ │ ├── 4ZaPa-NR.0.json │ │ │ ├── 5ZaPa-NR-CV.0.element.json │ │ │ ├── 5ZaPa-NR-coreval.0.json │ │ │ ├── 5ZaPa-NR.0.element.json │ │ │ ├── 5ZaPa-NR.0.json │ │ │ ├── 6ZaPa-NR.0.element.json │ │ │ ├── 6ZaPa-NR.0.json │ │ │ ├── 7ZaPa-NR.0.element.json │ │ │ └── 7ZaPa-NR.0.json │ ├── s3-21G.0.table.json │ ├── s3-21G.metadata.json │ ├── s3-21G.notes │ ├── s3-21GS.0.table.json │ ├── s3-21GS.metadata.json │ ├── s3-21GS.notes │ ├── s6-31G.0.table.json │ ├── s6-31G.metadata.json │ ├── s6-31G.notes │ ├── s6-31GS.0.table.json │ ├── s6-31GS.metadata.json │ ├── s6-31GS.notes │ ├── sadlej │ │ ├── SADLEJ.1.element.json │ │ ├── SADLEJ.1.json │ │ ├── SADLEJP.1.element.json │ │ └── bse_v0 │ │ │ ├── SADLEJ-diffuse.0.json │ │ │ ├── SADLEJ.0.element.json │ │ │ ├── SADLEJ.0.json │ │ │ └── SADLEJP.0.element.json │ ├── sap_grasp_large.1.table.json │ ├── sap_grasp_large.metadata.json │ ├── sap_grasp_small.1.table.json │ ├── sap_grasp_small.metadata.json │ ├── sap_helfem_large.1.table.json │ ├── sap_helfem_large.metadata.json │ ├── sap_helfem_small.1.table.json │ ├── sap_helfem_small.metadata.json │ ├── sapporo │ │ ├── 2012 │ │ │ ├── DKH3-DZP-2012-diffuse.1.element.json │ │ │ ├── DKH3-DZP-2012-diffuse.1.json │ │ │ ├── DKH3-DZP-2012.1.element.json │ │ │ ├── DKH3-DZP-2012.1.json │ │ │ ├── DKH3-QZP-2012-diffuse.1.element.json │ │ │ ├── DKH3-QZP-2012-diffuse.1.json │ │ │ ├── DKH3-QZP-2012.1.element.json │ │ │ ├── DKH3-QZP-2012.1.json │ │ │ ├── DKH3-TZP-2012-diffuse.1.element.json │ │ │ ├── DKH3-TZP-2012-diffuse.1.json │ │ │ ├── DKH3-TZP-2012.1.element.json │ │ │ ├── DKH3-TZP-2012.1.json │ │ │ ├── DZP-2012-diffuse.1.element.json │ │ │ ├── DZP-2012-diffuse.1.json │ │ │ ├── DZP-2012.1.element.json │ │ │ ├── DZP-2012.1.json │ │ │ ├── QZP-2012-diffuse.1.element.json │ │ │ ├── QZP-2012-diffuse.1.json │ │ │ ├── QZP-2012.1.element.json │ │ │ ├── QZP-2012.1.json │ │ │ ├── TZP-2012-diffuse.1.element.json │ │ │ ├── TZP-2012-diffuse.1.json │ │ │ ├── TZP-2012.1.element.json │ │ │ └── TZP-2012.1.json │ │ └── original │ │ │ ├── DKH3-DZP-diffuse.1.element.json │ │ │ ├── DKH3-DZP-diffuse.1.json │ │ │ ├── DKH3-DZP.1.element.json │ │ │ ├── DKH3-DZP.1.json │ │ │ ├── DKH3-QZP-diffuse.1.element.json │ │ │ ├── DKH3-QZP-diffuse.1.json │ │ │ ├── DKH3-QZP.1.element.json │ │ │ ├── DKH3-QZP.1.json │ │ │ ├── DKH3-TZP-diffuse.1.element.json │ │ │ ├── DKH3-TZP-diffuse.1.json │ │ │ ├── DKH3-TZP.1.element.json │ │ │ ├── DKH3-TZP.1.json │ │ │ ├── DZP-diffuse.1.element.json │ │ │ ├── DZP-diffuse.1.json │ │ │ ├── DZP.1.element.json │ │ │ ├── DZP.1.json │ │ │ ├── QZP-diffuse.1.element.json │ │ │ ├── QZP-diffuse.1.json │ │ │ ├── QZP.1.element.json │ │ │ ├── QZP.1.json │ │ │ ├── TZP-diffuse.1.element.json │ │ │ ├── TZP-diffuse.1.json │ │ │ ├── TZP.1.element.json │ │ │ └── TZP.1.json │ ├── sarc │ │ └── bse_v0 │ │ │ ├── SARC-DKH2.0.element.json │ │ │ ├── SARC-DKH2.0.json │ │ │ ├── SARC-ZORA.0.element.json │ │ │ ├── SARC-ZORA.0.json │ │ │ ├── SARC2-QZV-DKH2-JKFIT.0.element.json │ │ │ ├── SARC2-QZV-DKH2-JKFIT.0.json │ │ │ ├── SARC2-QZV-DKH2.0.element.json │ │ │ ├── SARC2-QZV-DKH2.0.json │ │ │ ├── SARC2-QZV-ZORA-JKFIT.0.element.json │ │ │ ├── SARC2-QZV-ZORA-JKFIT.0.json │ │ │ ├── SARC2-QZV-ZORA.0.element.json │ │ │ ├── SARC2-QZV-ZORA.0.json │ │ │ ├── SARC2-QZVP-DKH2-JKFIT.0.element.json │ │ │ ├── SARC2-QZVP-DKH2-JKFIT.0.json │ │ │ ├── SARC2-QZVP-DKH2.0.element.json │ │ │ ├── SARC2-QZVP-DKH2.0.json │ │ │ ├── SARC2-QZVP-ZORA-JKFIT.0.element.json │ │ │ ├── SARC2-QZVP-ZORA-JKFIT.0.json │ │ │ ├── SARC2-QZVP-ZORA.0.element.json │ │ │ └── SARC2-QZVP-ZORA.0.json │ ├── sauer_j │ │ ├── 6-311G-J.0.element.json │ │ ├── 6-311G-J.0.json │ │ ├── 6-311PGS-J.0.element.json │ │ ├── 6-311PGS-J.0.json │ │ ├── 6-311PPGSS-J.0.element.json │ │ ├── 6-311PPGSS-J.0.json │ │ ├── 6-31G-J.0.element.json │ │ ├── 6-31G-J.0.json │ │ ├── 6-31PGS-J.0.element.json │ │ ├── 6-31PGS-J.0.json │ │ ├── 6-31PPGSS-J.0.element.json │ │ ├── 6-31PPGSS-J.0.json │ │ ├── aug-cc-pVTZ-J.0.element.json │ │ └── aug-cc-pVTZ-J.0.json │ ├── saug-ano-pV5Z.1.table.json │ ├── saug-ano-pV5Z.metadata.json │ ├── saug-ano-pVDZ.1.table.json │ ├── saug-ano-pVDZ.metadata.json │ ├── saug-ano-pVQZ.1.table.json │ ├── saug-ano-pVQZ.metadata.json │ ├── saug-ano-pVTZ.1.table.json │ ├── saug-ano-pVTZ.metadata.json │ ├── sbkjc │ │ └── bse_v0 │ │ │ ├── PSBKJC.0.element.json │ │ │ ├── PSBKJC.0.json │ │ │ ├── SBKJC-ECP.0.element.json │ │ │ ├── SBKJC-ECP.0.json │ │ │ ├── SBKJCPOLARIZEDP2D-LFK.0.element.json │ │ │ ├── SBKJCPOLARIZEDP2D-LFK.0.json │ │ │ ├── SBKJC_VDZ.0.element.json │ │ │ └── SBKJC_VDZ.0.json │ ├── seg-cc-pV5Z-PP.1.table.json │ ├── seg-cc-pV5Z-PP.metadata.json │ ├── seg-cc-pVDZ-PP.1.table.json │ ├── seg-cc-pVDZ-PP.metadata.json │ ├── seg-cc-pVQZ-PP.1.table.json │ ├── seg-cc-pVQZ-PP.metadata.json │ ├── seg-cc-pVTZ-PP.1.table.json │ ├── seg-cc-pVTZ-PP.metadata.json │ ├── seg-cc-pwCV5Z-PP.1.table.json │ ├── seg-cc-pwCV5Z-PP.metadata.json │ ├── seg-cc-pwCVDZ-PP.1.table.json │ ├── seg-cc-pwCVDZ-PP.metadata.json │ ├── seg-cc-pwCVQZ-PP.1.table.json │ ├── seg-cc-pwCVQZ-PP.metadata.json │ ├── seg-cc-pwCVTZ-PP.1.table.json │ ├── seg-cc-pwCVTZ-PP.metadata.json │ ├── sigmaDZ.1.table.json │ ├── sigmaDZ.metadata.json │ ├── sigmaDZHF.1.table.json │ ├── sigmaDZHF.metadata.json │ ├── sigmaNZ │ │ ├── asigmaDZ.1.element.json │ │ ├── asigmaDZ.1.json │ │ ├── asigmaQZ.1.element.json │ │ ├── asigmaQZ.1.json │ │ ├── asigmaTZ.1.element.json │ │ ├── asigmaTZ.1.json │ │ ├── sigmaDZ.1.element.json │ │ ├── sigmaDZ.1.json │ │ ├── sigmaDZHF.1.element.json │ │ ├── sigmaDZHF.1.json │ │ ├── sigmaQZ.1.element.json │ │ ├── sigmaQZ.1.json │ │ ├── sigmaSZHF.1.element.json │ │ ├── sigmaSZHF.1.json │ │ ├── sigmaTZ.1.element.json │ │ ├── sigmaTZ.1.json │ │ ├── sigmaTZHF.1.element.json │ │ └── sigmaTZHF.1.json │ ├── sigmaQZ.1.table.json │ ├── sigmaQZ.metadata.json │ ├── sigmaSZHF.1.table.json │ ├── sigmaSZHF.metadata.json │ ├── sigmaTZ.1.table.json │ ├── sigmaTZ.metadata.json │ ├── sigmaTZHF.1.table.json │ ├── sigmaTZHF.metadata.json │ ├── sto │ │ ├── STO-2G.1.element.json │ │ ├── STO-2G.1.json │ │ ├── STO-3G.1.element.json │ │ ├── STO-3G.1.json │ │ ├── STO-3GS.1.element.json │ │ ├── STO-4G.1.element.json │ │ ├── STO-4G.1.json │ │ ├── STO-5G.1.element.json │ │ ├── STO-5G.1.json │ │ ├── STO-6G.1.element.json │ │ ├── STO-6G.1.json │ │ └── bse_v0 │ │ │ ├── STO-2G.0.element.json │ │ │ ├── STO-2G.0.json │ │ │ ├── STO-3G-polarization.0.json │ │ │ ├── STO-3G.0.element.json │ │ │ ├── STO-3G.0.json │ │ │ ├── STO-3GS.0.element.json │ │ │ ├── STO-6G.0.element.json │ │ │ └── STO-6G.0.json │ ├── stuttgart │ │ └── bse_v0 │ │ │ ├── STUTTGART_RLC-ECP.0.element.json │ │ │ ├── STUTTGART_RLC-ECP.0.json │ │ │ ├── STUTTGART_RLC.0.element.json │ │ │ ├── STUTTGART_RLC.0.json │ │ │ ├── STUTTGART_RSC97-ECP.0.element.json │ │ │ ├── STUTTGART_RSC97-ECP.0.json │ │ │ ├── STUTTGART_RSC97.0.element.json │ │ │ ├── STUTTGART_RSC97.0.json │ │ │ ├── STUTTGART_RSC_ANO.0.element.json │ │ │ ├── STUTTGART_RSC_ANO.0.json │ │ │ ├── STUTTGART_RSC_SegECP.0.element.json │ │ │ └── STUTTGART_RSC_SegECP.0.json │ ├── truhlar │ │ └── bse_v0 │ │ │ ├── apr-cc-pVQ+dZ-add.0.json │ │ │ ├── apr-cc-pVQ+dZ.0.element.json │ │ │ ├── base │ │ │ ├── cc-pVD+dZ-add.0.json │ │ │ ├── cc-pVDZ.0.json │ │ │ ├── cc-pVQ+dZ-add.0.json │ │ │ ├── cc-pVQZ.0.json │ │ │ ├── cc-pVT+dZ-add.0.json │ │ │ └── cc-pVTZ.0.json │ │ │ ├── jul-cc-pVD+dZ-add.0.json │ │ │ ├── jul-cc-pVD+dZ.0.element.json │ │ │ ├── jul-cc-pVQ+dZ-add.0.json │ │ │ ├── jul-cc-pVQ+dZ.0.element.json │ │ │ ├── jul-cc-pVT+dZ-add.0.json │ │ │ ├── jul-cc-pVT+dZ.0.element.json │ │ │ ├── jun-cc-pVD+dZ-add.0.json │ │ │ ├── jun-cc-pVD+dZ.0.element.json │ │ │ ├── jun-cc-pVQ+dZ-add.0.json │ │ │ ├── jun-cc-pVQ+dZ.0.element.json │ │ │ ├── jun-cc-pVT+dZ-add.0.json │ │ │ ├── jun-cc-pVT+dZ.0.element.json │ │ │ ├── may-cc-pVQ+dZ-add.0.json │ │ │ ├── may-cc-pVQ+dZ.0.element.json │ │ │ ├── may-cc-pVT+dZ-add.0.json │ │ │ └── may-cc-pVT+dZ.0.element.json │ ├── ugbs │ │ ├── UGBS.0.element.json │ │ └── UGBS.0.json │ ├── un-ccemd-ref.0.table.json │ ├── un-ccemd-ref.metadata.json │ ├── un-ccemd-ref.notes │ ├── un-pcemd-ref.0.table.json │ ├── un-pcemd-ref.metadata.json │ ├── un-pcemd-ref.notes │ ├── vdzp.1.table.json │ ├── vdzp.metadata.json │ ├── wachters │ │ ├── wachters_f-diffuse-d.0.json │ │ ├── wachters_f-diffuse-p.0.json │ │ ├── wachters_f-f-functions.0.json │ │ ├── wachters_f.0.element.json │ │ └── wachters_f.0.json │ ├── wachters_f.0.table.json │ ├── wachters_f.metadata.json │ ├── wachters_f.notes │ ├── x2c-JFIT.0.table.json │ ├── x2c-JFIT.1.table.json │ ├── x2c-JFIT.metadata.json │ ├── x2c-JFIT.notes │ ├── x2c-QZVPPall-2c-s.1.table.json │ ├── x2c-QZVPPall-2c-s.metadata.json │ ├── x2c-QZVPPall-2c.1.table.json │ ├── x2c-QZVPPall-2c.metadata.json │ ├── x2c-QZVPPall-s.1.table.json │ ├── x2c-QZVPPall-s.metadata.json │ ├── x2c-QZVPPall.1.table.json │ ├── x2c-QZVPPall.metadata.json │ ├── x2c-QZVPall-2c-s.1.table.json │ ├── x2c-QZVPall-2c-s.metadata.json │ ├── x2c-QZVPall-2c.1.table.json │ ├── x2c-QZVPall-2c.metadata.json │ ├── x2c-QZVPall-s.1.table.json │ ├── x2c-QZVPall-s.metadata.json │ ├── x2c-QZVPall.1.table.json │ ├── x2c-QZVPall.metadata.json │ ├── x2c-SV(P)all-2c.0.table.json │ ├── x2c-SV(P)all-2c.metadata.json │ ├── x2c-SV(P)all-2c.notes │ ├── x2c-SV(P)all-s.1.table.json │ ├── x2c-SV(P)all-s.metadata.json │ ├── x2c-SV(P)all.0.table.json │ ├── x2c-SV(P)all.metadata.json │ ├── x2c-SV(P)all.notes │ ├── x2c-SVPall-2c.0.table.json │ ├── x2c-SVPall-2c.metadata.json │ ├── x2c-SVPall-2c.notes │ ├── x2c-SVPall-s.1.table.json │ ├── x2c-SVPall-s.metadata.json │ ├── x2c-SVPall.0.table.json │ ├── x2c-SVPall.metadata.json │ ├── x2c-SVPall.notes │ ├── x2c-TZVPPall-2c.0.table.json │ ├── x2c-TZVPPall-2c.metadata.json │ ├── x2c-TZVPPall-2c.notes │ ├── x2c-TZVPPall-s.1.table.json │ ├── x2c-TZVPPall-s.metadata.json │ ├── x2c-TZVPPall.0.table.json │ ├── x2c-TZVPPall.metadata.json │ ├── x2c-TZVPPall.notes │ ├── x2c-TZVPall-2c.0.table.json │ ├── x2c-TZVPall-2c.metadata.json │ ├── x2c-TZVPall-2c.notes │ ├── x2c-TZVPall-s.1.table.json │ ├── x2c-TZVPall-s.metadata.json │ ├── x2c-TZVPall.0.table.json │ ├── x2c-TZVPall.metadata.json │ ├── x2c-TZVPall.notes │ └── zorrilla │ │ ├── 6-311xxG(d,p).1.element.json │ │ ├── 6-311xxG(d,p).1.json │ │ ├── SBO4-DZ(d,p)-3G.1.element.json │ │ ├── SBO4-DZ(d,p)-3G.1.json │ │ ├── SBO4-SZ-3G.1.element.json │ │ └── SBO4-SZ-3G.1.json ├── fileio.py ├── ints.py ├── lut.py ├── manip.py ├── memo.py ├── misc.py ├── notes.py ├── printing.py ├── pytest.ini ├── readers │ ├── __init__.py │ ├── bsejson.py │ ├── cp2k.py │ ├── crystal.py │ ├── dalton.py │ ├── demon2k.py │ ├── g94.py │ ├── gamess_us.py │ ├── gbasis.py │ ├── genbas.py │ ├── helpers.py │ ├── libmol.py │ ├── molcas.py │ ├── molpro.py │ ├── nwchem.py │ ├── read.py │ ├── ricdlib.py │ ├── turbomole.py │ └── veloxchem.py ├── refconverters │ ├── __init__.py │ ├── bib.py │ ├── common.py │ ├── convert.py │ ├── endnote.py │ └── ris.py ├── references.py ├── schema │ ├── common-definitions.json │ ├── complete-schema.json │ ├── component-schema.json │ ├── element-schema.json │ ├── metadata-schema.json │ ├── minimal-schema.json │ ├── references-schema.json │ └── table-schema.json ├── skel.py ├── sort.py ├── tests │ ├── __init__.py │ ├── check_bibtex.py │ ├── common_testvars.py │ ├── conftest.py │ ├── curate_test_data │ │ ├── 6-31G-full.json.bz2 │ │ ├── 6-31G_s_s-full.json.bz2 │ │ ├── 6-31G_s_s-polarization.json.bz2 │ │ ├── 6-31g-bse-BAD1.gbs.bz2 │ │ ├── 6-31g-bse-BAD2.gbs.bz2 │ │ ├── 6-31g-bse-BAD3.gbs.bz2 │ │ ├── 6-31g-bse-BAD4.gbs.bz2 │ │ ├── 6-31g-bse-BAD5.gbs.bz2 │ │ ├── 6-31g-bse-DUPE.nw.bz2 │ │ ├── 6-31g-bse.gbs.bz2 │ │ ├── 6-31g-bse.nw.bz2 │ │ ├── README │ │ ├── def2-ecp-BAD1.nw.bz2 │ │ ├── def2-ecp-BAD2.nw.bz2 │ │ ├── def2-ecp-BAD3.nw.bz2 │ │ ├── def2-ecp-BAD4.nw.bz2 │ │ ├── def2-ecp-BAD5.nw.bz2 │ │ ├── def2-ecp-BAD6.gbs.bz2 │ │ ├── def2-ecp-DUPE.nw.bz2 │ │ ├── def2-ecp.gbs.bz2 │ │ ├── def2-ecp.nw.bz2 │ │ ├── lanl2dz-BAD1.nw.bz2 │ │ ├── lanl2dz-BAD2.nw.bz2 │ │ ├── lanl2dz.nw.bz2 │ │ ├── sbo4-dz-scaled.gbs.bz2 │ │ └── sbo4-dz-unscaled.gbs.bz2 │ ├── diffuse_augmentation │ │ └── aug-cc-pvtz │ │ │ ├── aug-cc-pvtz.nw.bz2 │ │ │ ├── aug-cc-pvtz.nw.ref.bz2 │ │ │ ├── daug-cc-pvtz.nw.ref.bz2 │ │ │ ├── qaug-cc-pvtz.nw.ref.bz2 │ │ │ └── taug-cc-pvtz.nw.ref.bz2 │ ├── fakedata │ │ ├── METADATA.json │ │ ├── NOTES.bppfake │ │ ├── REFERENCES.json │ │ ├── bppfakebasis-jkfit.0.table.json │ │ ├── bppfakebasis-jkfit.metadata.json │ │ ├── bppfakebasis.0.table.json │ │ ├── bppfakebasis.metadata.json │ │ ├── bppfakebasis.notes │ │ └── fake │ │ │ ├── bppfakebasis-jkfit.1.element.json │ │ │ ├── bppfakebasis-jkfit_fakeref2019a.1.json │ │ │ ├── bppfakebasis.1.element.json │ │ │ └── bppfakebasis_fakeref2019a.1.json │ ├── reader_test_data │ │ ├── README │ │ ├── dalton │ │ │ ├── 6-31g.bad.1.mol.bz2 │ │ │ ├── 6-31g.bad.10.mol.bz2 │ │ │ ├── 6-31g.bad.11.mol.bz2 │ │ │ ├── 6-31g.bad.12.mol.bz2 │ │ │ ├── 6-31g.bad.13.mol.bz2 │ │ │ ├── 6-31g.bad.14.mol.bz2 │ │ │ ├── 6-31g.bad.15.mol.bz2 │ │ │ ├── 6-31g.bad.16.mol.bz2 │ │ │ ├── 6-31g.bad.2.mol.bz2 │ │ │ ├── 6-31g.bad.3.mol.bz2 │ │ │ ├── 6-31g.bad.4.mol.bz2 │ │ │ ├── 6-31g.bad.5.mol.bz2 │ │ │ ├── 6-31g.bad.6.mol.bz2 │ │ │ ├── 6-31g.bad.7.mol.bz2 │ │ │ ├── 6-31g.bad.8.mol.bz2 │ │ │ ├── 6-31g.bad.9.mol.bz2 │ │ │ ├── 6-31g.good.1.mol.bz2 │ │ │ ├── 6-31g.good.2.mol.bz2 │ │ │ ├── Huz-IVsu4.good.1.mol.bz2 │ │ │ ├── NOTES │ │ │ ├── def2-tzvp.good.1.mol.bz2 │ │ │ ├── def2-tzvp.good.2.mol.bz2 │ │ │ └── pc-0.good.1.mol.bz2 │ │ ├── g94 │ │ │ ├── 6-31g.bad.1.gbs.bz2 │ │ │ ├── 6-31g.bad.10.gbs.bz2 │ │ │ ├── 6-31g.bad.11.gbs.bz2 │ │ │ ├── 6-31g.bad.12.gbs.bz2 │ │ │ ├── 6-31g.bad.2.gbs.bz2 │ │ │ ├── 6-31g.bad.3.gbs.bz2 │ │ │ ├── 6-31g.bad.4.gbs.bz2 │ │ │ ├── 6-31g.bad.5.gbs.bz2 │ │ │ ├── 6-31g.bad.6.gbs.bz2 │ │ │ ├── 6-31g.bad.7.gbs.bz2 │ │ │ ├── 6-31g.bad.8.gbs.bz2 │ │ │ ├── 6-31g.bad.9.gbs.bz2 │ │ │ ├── 6-31g.good.1.gbs.bz2 │ │ │ ├── def2-tzvp.bad.1.gbs.bz2 │ │ │ ├── def2-tzvp.bad.10.gbs.bz2 │ │ │ ├── def2-tzvp.bad.11.gbs.bz2 │ │ │ ├── def2-tzvp.bad.2.gbs.bz2 │ │ │ ├── def2-tzvp.bad.3.gbs.bz2 │ │ │ ├── def2-tzvp.bad.4.gbs.bz2 │ │ │ ├── def2-tzvp.bad.5.gbs.bz2 │ │ │ ├── def2-tzvp.bad.6.gbs.bz2 │ │ │ ├── def2-tzvp.bad.7.gbs.bz2 │ │ │ ├── def2-tzvp.bad.8.gbs.bz2 │ │ │ ├── def2-tzvp.bad.9.gbs.bz2 │ │ │ └── def2-tzvp.good.1.gbs.bz2 │ │ ├── gbasis │ │ │ ├── aug-cc-pvtz.bad.1.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.10.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.11.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.12.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.13.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.2.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.3.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.4.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.5.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.6.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.7.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.8.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.bad.9.gbasis.bz2 │ │ │ ├── aug-cc-pvtz.good.1.gbasis.bz2 │ │ │ └── aug-cc-pvtz.good.2.gbasis.bz2 │ │ ├── genbas │ │ │ ├── NOTES │ │ │ ├── def2-tzvp.bad.1.genbas.bz2 │ │ │ ├── def2-tzvp.bad.10.genbas.bz2 │ │ │ ├── def2-tzvp.bad.11.genbas.bz2 │ │ │ ├── def2-tzvp.bad.12.genbas.bz2 │ │ │ ├── def2-tzvp.bad.13.genbas.bz2 │ │ │ ├── def2-tzvp.bad.14.genbas.bz2 │ │ │ ├── def2-tzvp.bad.15.genbas.bz2 │ │ │ ├── def2-tzvp.bad.2.genbas.bz2 │ │ │ ├── def2-tzvp.bad.3.genbas.bz2 │ │ │ ├── def2-tzvp.bad.4.genbas.bz2 │ │ │ ├── def2-tzvp.bad.5.genbas.bz2 │ │ │ ├── def2-tzvp.bad.6.genbas.bz2 │ │ │ ├── def2-tzvp.bad.7.genbas.bz2 │ │ │ ├── def2-tzvp.bad.8.genbas.bz2 │ │ │ ├── def2-tzvp.bad.9.genbas.bz2 │ │ │ └── def2-tzvp.good.1.genbas.bz2 │ │ ├── molcas │ │ │ ├── ano-l.bad.1.molcas.bz2 │ │ │ ├── ano-l.bad.2.molcas.bz2 │ │ │ ├── ano-l.bad.3.molcas.bz2 │ │ │ ├── ano-l.good.1.molcas.bz2 │ │ │ ├── ano-r.good.1.molcas.bz2 │ │ │ ├── ecp_stoll.bad.1.molcas.bz2 │ │ │ ├── ecp_stoll.bad.2.molcas.bz2 │ │ │ ├── ecp_stoll.bad.3.molcas.bz2 │ │ │ ├── ecp_stoll.bad.4.molcas.bz2 │ │ │ ├── ecp_stoll.bad.5.molcas.bz2 │ │ │ ├── ecp_stoll.bad.6.molcas.bz2 │ │ │ ├── ecp_stoll.bad.7.molcas.bz2 │ │ │ ├── ecp_stoll.bad.8.molcas.bz2 │ │ │ ├── ecp_stoll.good.1.molcas.bz2 │ │ │ ├── sadlej.bad.1.molcas.bz2 │ │ │ ├── sadlej.bad.10.molcas.bz2 │ │ │ ├── sadlej.bad.11.molcas.bz2 │ │ │ ├── sadlej.bad.12.molcas.bz2 │ │ │ ├── sadlej.bad.2.molcas.bz2 │ │ │ ├── sadlej.bad.3.molcas.bz2 │ │ │ ├── sadlej.bad.4.molcas.bz2 │ │ │ ├── sadlej.bad.5.molcas.bz2 │ │ │ ├── sadlej.bad.6.molcas.bz2 │ │ │ ├── sadlej.bad.7.molcas.bz2 │ │ │ ├── sadlej.bad.8.molcas.bz2 │ │ │ ├── sadlej.bad.9.molcas.bz2 │ │ │ ├── sadlej.good.1.molcas.bz2 │ │ │ └── sadlej.good.2.molcas.bz2 │ │ ├── nwchem │ │ │ ├── 6-31g.bad.1.nw.bz2 │ │ │ ├── 6-31g.bad.2.nw.bz2 │ │ │ ├── 6-31g.bad.3.nw.bz2 │ │ │ ├── 6-31g.bad.4.nw.bz2 │ │ │ ├── 6-31g.bad.5.nw.bz2 │ │ │ ├── 6-31g.bad.6.nw.bz2 │ │ │ ├── 6-31g.bad.7.nw.bz2 │ │ │ ├── 6-31g.bad.8.nw.bz2 │ │ │ ├── 6-31g.good.1.nw.bz2 │ │ │ ├── def2-tzvp.bad.1.nw.bz2 │ │ │ ├── def2-tzvp.bad.10.nw.bz2 │ │ │ ├── def2-tzvp.bad.11.nw.bz2 │ │ │ ├── def2-tzvp.bad.12.nw.bz2 │ │ │ ├── def2-tzvp.bad.2.nw.bz2 │ │ │ ├── def2-tzvp.bad.3.nw.bz2 │ │ │ ├── def2-tzvp.bad.4.nw.bz2 │ │ │ ├── def2-tzvp.bad.5.nw.bz2 │ │ │ ├── def2-tzvp.bad.6.nw.bz2 │ │ │ ├── def2-tzvp.bad.7.nw.bz2 │ │ │ ├── def2-tzvp.bad.8.nw.bz2 │ │ │ ├── def2-tzvp.bad.9.nw.bz2 │ │ │ ├── def2-tzvp.good.1.nw.bz2 │ │ │ └── def2-tzvp.good.2.nw.bz2 │ │ └── turbomole │ │ │ ├── 6-31g.bad.1.tm.bz2 │ │ │ ├── 6-31g.bad.10.tm.bz2 │ │ │ ├── 6-31g.bad.11.tm.bz2 │ │ │ ├── 6-31g.bad.12.tm.bz2 │ │ │ ├── 6-31g.bad.13.tm.bz2 │ │ │ ├── 6-31g.bad.14.tm.bz2 │ │ │ ├── 6-31g.bad.15.tm.bz2 │ │ │ ├── 6-31g.bad.16.tm.bz2 │ │ │ ├── 6-31g.bad.17.tm.bz2 │ │ │ ├── 6-31g.bad.18.tm.bz2 │ │ │ ├── 6-31g.bad.19.tm.bz2 │ │ │ ├── 6-31g.bad.2.tm.bz2 │ │ │ ├── 6-31g.bad.20.tm.bz2 │ │ │ ├── 6-31g.bad.3.tm.bz2 │ │ │ ├── 6-31g.bad.4.tm.bz2 │ │ │ ├── 6-31g.bad.5.tm.bz2 │ │ │ ├── 6-31g.bad.6.tm.bz2 │ │ │ ├── 6-31g.bad.7.tm.bz2 │ │ │ ├── 6-31g.bad.8.tm.bz2 │ │ │ ├── 6-31g.bad.9.tm.bz2 │ │ │ ├── 6-31g.good.1.tm.bz2 │ │ │ ├── 6-31g.good.2.tm.bz2 │ │ │ ├── def2-tzvp-rifit.good.1.tm.bz2 │ │ │ ├── def2-tzvp.bad.1.tm.bz2 │ │ │ ├── def2-tzvp.bad.10.tm.bz2 │ │ │ ├── def2-tzvp.bad.11.tm.bz2 │ │ │ ├── def2-tzvp.bad.12.tm.bz2 │ │ │ ├── def2-tzvp.bad.2.tm.bz2 │ │ │ ├── def2-tzvp.bad.3.tm.bz2 │ │ │ ├── def2-tzvp.bad.4.tm.bz2 │ │ │ ├── def2-tzvp.bad.5.tm.bz2 │ │ │ ├── def2-tzvp.bad.6.tm.bz2 │ │ │ ├── def2-tzvp.bad.7.tm.bz2 │ │ │ ├── def2-tzvp.bad.8.tm.bz2 │ │ │ ├── def2-tzvp.bad.9.tm.bz2 │ │ │ ├── def2-tzvp.good.1.tm.bz2 │ │ │ ├── def2-tzvp.good.2.tm.bz2 │ │ │ ├── def2-universal-jfit.good.1.tm.bz2 │ │ │ └── def2-universal-jkfit.good.1.tm.bz2 │ ├── rm_free │ │ └── aug-cc-pvtz │ │ │ ├── aug-cc-pvtz.nw.bz2 │ │ │ └── min_aug-cc-pvtz.nw.ref.bz2 │ ├── sources │ │ ├── 2zap.1.gbs.bz2 │ │ ├── 2zapa-nr-cv.0.nw.bz2 │ │ ├── 2zapa-nr.0.nw.bz2 │ │ ├── 2zapa-nr.1.gbs.bz2 │ │ ├── 3-21g.0.nw.bz2 │ │ ├── 3-21g.1.gbs.bz2 │ │ ├── 3zap.1.gbs.bz2 │ │ ├── 3zapa-nr-cv.0.nw.bz2 │ │ ├── 3zapa-nr.0.nw.bz2 │ │ ├── 3zapa-nr.1.gbs.bz2 │ │ ├── 4-31g.0.nw.bz2 │ │ ├── 4-31g.1.gbs.bz2 │ │ ├── 4zap.1.gbs.bz2 │ │ ├── 4zapa-nr-cv.0.nw.bz2 │ │ ├── 4zapa-nr.0.nw.bz2 │ │ ├── 4zapa-nr.1.gbs.bz2 │ │ ├── 5-21g.1.gbs.bz2 │ │ ├── 5zap.1.gbs.bz2 │ │ ├── 5zapa-nr-cv.0.nw.bz2 │ │ ├── 5zapa-nr.0.nw.bz2 │ │ ├── 5zapa-nr.1.gbs.bz2 │ │ ├── 6-21g.1.gbs.bz2 │ │ ├── 6-31++g.0.nw.bz2 │ │ ├── 6-31++g.1.gbs.bz2 │ │ ├── 6-31++g_st_.0.nw.bz2 │ │ ├── 6-31++g_st_.1.gbs.bz2 │ │ ├── 6-31++g_st__st_-j.0.nw.bz2 │ │ ├── 6-31++g_st__st_.0.nw.bz2 │ │ ├── 6-31++g_st__st_.1.gbs.bz2 │ │ ├── 6-31+g.0.nw.bz2 │ │ ├── 6-31+g.1.gbs.bz2 │ │ ├── 6-31+g_st_-j.0.nw.bz2 │ │ ├── 6-31+g_st_.0.nw.bz2 │ │ ├── 6-31+g_st_.1.gbs.bz2 │ │ ├── 6-31+g_st__st_.0.nw.bz2 │ │ ├── 6-31+g_st__st_.1.gbs.bz2 │ │ ├── 6-311++g(2d,2p).0.nw.bz2 │ │ ├── 6-311++g(3df,3pd).0.nw.bz2 │ │ ├── 6-311++g.0.nw.bz2 │ │ ├── 6-311++g_st_.0.nw.bz2 │ │ ├── 6-311++g_st__st_-j.0.nw.bz2 │ │ ├── 6-311++g_st__st_.0.nw.bz2 │ │ ├── 6-311+g(2d,p).0.nw.bz2 │ │ ├── 6-311+g.0.nw.bz2 │ │ ├── 6-311+g_st_-j.0.nw.bz2 │ │ ├── 6-311+g_st_.0.nw.bz2 │ │ ├── 6-311+g_st__st_.0.nw.bz2 │ │ ├── 6-311g(2df,2pd).0.nw.bz2 │ │ ├── 6-311g-j.0.nw.bz2 │ │ ├── 6-311g.0.nw.bz2 │ │ ├── 6-311g_st_.0.nw.bz2 │ │ ├── 6-311g_st__st_.0.nw.bz2 │ │ ├── 6-311xxg(d,p).1.gbs.bz2 │ │ ├── 6-31g(2df,p).0.nw.bz2 │ │ ├── 6-31g(3df,3pd).0.nw.bz2 │ │ ├── 6-31g-blaudeau.0.nw.bz2 │ │ ├── 6-31g-j.0.nw.bz2 │ │ ├── 6-31g.0.nw.bz2 │ │ ├── 6-31g.1.gbs.bz2 │ │ ├── 6-31g_st_-blaudeau.0.nw.bz2 │ │ ├── 6-31g_st_.0.nw.bz2 │ │ ├── 6-31g_st_.1.gbs.bz2 │ │ ├── 6-31g_st__st_.0.nw.bz2 │ │ ├── 6-31g_st__st_.1.gbs.bz2 │ │ ├── 6zap.1.gbs.bz2 │ │ ├── 6zapa-nr.0.nw.bz2 │ │ ├── 6zapa-nr.1.gbs.bz2 │ │ ├── 7zapa-nr.0.nw.bz2 │ │ ├── 7zapa-nr.1.gbs.bz2 │ │ ├── acv2z-j.1.c4bas.bz2 │ │ ├── acv3z-j.1.c4bas.bz2 │ │ ├── acv4z-j.1.c4bas.bz2 │ │ ├── admm-1.1.mol.bz2 │ │ ├── admm-2.1.mol.bz2 │ │ ├── admm-3.1.mol.bz2 │ │ ├── ahgbs-9.1.gbs.bz2 │ │ ├── ahgbsp1-9.1.gbs.bz2 │ │ ├── ahgbsp2-9.1.gbs.bz2 │ │ ├── ahgbsp3-9.1.gbs.bz2 │ │ ├── ahlrichs pvdz.0.nw.bz2 │ │ ├── ahlrichs tzv.0.nw.bz2 │ │ ├── ahlrichs vdz.0.nw.bz2 │ │ ├── ahlrichs vtz.0.nw.bz2 │ │ ├── ano-dk3.1.molcas.bz2 │ │ ├── ano-r.1.molcas.bz2 │ │ ├── ano-r.2.molcas.bz2 │ │ ├── ano-r0.1.molcas.bz2 │ │ ├── ano-r0.2.molcas.bz2 │ │ ├── ano-r1.1.molcas.bz2 │ │ ├── ano-r1.2.molcas.bz2 │ │ ├── ano-r2.1.molcas.bz2 │ │ ├── ano-r2.2.molcas.bz2 │ │ ├── ano-r3.1.molcas.bz2 │ │ ├── ano-r3.2.molcas.bz2 │ │ ├── ano-rcc-mb.1.molcas.bz2 │ │ ├── ano-rcc-vdz.1.molcas.bz2 │ │ ├── ano-rcc-vdzp.1.molcas.bz2 │ │ ├── ano-rcc-vqzp.1.molcas.bz2 │ │ ├── ano-rcc-vtz.1.molcas.bz2 │ │ ├── ano-rcc-vtzp.1.molcas.bz2 │ │ ├── ano-rcc.0.nw.bz2 │ │ ├── ano-rcc.1.molcas.bz2 │ │ ├── ano-vt-dz.1.genbas.bz2 │ │ ├── ano-vt-qz.1.genbas.bz2 │ │ ├── ano-vt-qz.2.genbas.bz2 │ │ ├── ano-vt-tz.1.genbas.bz2 │ │ ├── apr-cc-pv(q+d)z.0.nw.bz2 │ │ ├── asigmadz.1.mpro.bz2 │ │ ├── asigmaqz.1.mpro.bz2 │ │ ├── asigmatz.1.mpro.bz2 │ │ ├── aug-admm-1.1.mol.bz2 │ │ ├── aug-admm-2.1.mol.bz2 │ │ ├── aug-admm-3.1.mol.bz2 │ │ ├── aug-cc-pcv5z.0.nw.bz2 │ │ ├── aug-cc-pcvdz-dk.0.nw.bz2 │ │ ├── aug-cc-pcvdz.0.nw.bz2 │ │ ├── aug-cc-pcvqz-dk.0.nw.bz2 │ │ ├── aug-cc-pcvqz.0.nw.bz2 │ │ ├── aug-cc-pcvtz-dk.0.nw.bz2 │ │ ├── aug-cc-pcvtz.0.nw.bz2 │ │ ├── aug-cc-pv(5+d)z.0.nw.bz2 │ │ ├── aug-cc-pv(5+d)z.1.gbasis.bz2 │ │ ├── aug-cc-pv(d+d)z.0.nw.bz2 │ │ ├── aug-cc-pv(d+d)z.1.gbasis.bz2 │ │ ├── aug-cc-pv(q+d)z.0.nw.bz2 │ │ ├── aug-cc-pv(q+d)z.1.gbasis.bz2 │ │ ├── aug-cc-pv(t+d)z.0.nw.bz2 │ │ ├── aug-cc-pv(t+d)z.1.gbasis.bz2 │ │ ├── aug-cc-pv5z-dk.0.nw.bz2 │ │ ├── aug-cc-pv5z-optri.0.nw.bz2 │ │ ├── aug-cc-pv5z-pp-optri.0.nw.bz2 │ │ ├── aug-cc-pv5z-pp-rifit.0.nw.bz2 │ │ ├── aug-cc-pv5z-pp.0.nw.bz2 │ │ ├── aug-cc-pv5z-rifit.0.nw.bz2 │ │ ├── aug-cc-pv5z-rifit.1.tm.bz2 │ │ ├── aug-cc-pv5z.0.nw.bz2 │ │ ├── aug-cc-pv5z.1.gbasis.bz2 │ │ ├── aug-cc-pv6z-rifit.0.nw.bz2 │ │ ├── aug-cc-pv6z-rifit.1.tm.bz2 │ │ ├── aug-cc-pv6z.0.nw.bz2 │ │ ├── aug-cc-pv6z.1.gbasis.bz2 │ │ ├── aug-cc-pv7z.0.nw.bz2 │ │ ├── aug-cc-pvdz-dk.0.nw.bz2 │ │ ├── aug-cc-pvdz-dk3.1.gbasis.bz2 │ │ ├── aug-cc-pvdz-optri.0.nw.bz2 │ │ ├── aug-cc-pvdz-pp-optri.0.nw.bz2 │ │ ├── aug-cc-pvdz-pp-rifit.0.nw.bz2 │ │ ├── aug-cc-pvdz-pp.0.nw.bz2 │ │ ├── aug-cc-pvdz-rifit.0.nw.bz2 │ │ ├── aug-cc-pvdz-rifit.1.tm.bz2 │ │ ├── aug-cc-pvdz-x2c.1.gbasis.bz2 │ │ ├── aug-cc-pvdz.0.nw.bz2 │ │ ├── aug-cc-pvdz.1.gbasis.bz2 │ │ ├── aug-cc-pvqz-dk.0.nw.bz2 │ │ ├── aug-cc-pvqz-dk3.1.gbasis.bz2 │ │ ├── aug-cc-pvqz-optri.0.nw.bz2 │ │ ├── aug-cc-pvqz-pp-optri.0.nw.bz2 │ │ ├── aug-cc-pvqz-pp-rifit.0.nw.bz2 │ │ ├── aug-cc-pvqz-pp.0.nw.bz2 │ │ ├── aug-cc-pvqz-rifit.0.nw.bz2 │ │ ├── aug-cc-pvqz-rifit.1.tm.bz2 │ │ ├── aug-cc-pvqz-x2c.1.gbasis.bz2 │ │ ├── aug-cc-pvqz.0.nw.bz2 │ │ ├── aug-cc-pvqz.1.gbasis.bz2 │ │ ├── aug-cc-pvtz-dk.0.nw.bz2 │ │ ├── aug-cc-pvtz-dk3.1.gbasis.bz2 │ │ ├── aug-cc-pvtz-j.0.nw.bz2 │ │ ├── aug-cc-pvtz-optri.0.nw.bz2 │ │ ├── aug-cc-pvtz-pp-optri.0.nw.bz2 │ │ ├── aug-cc-pvtz-pp-rifit.0.nw.bz2 │ │ ├── aug-cc-pvtz-pp.0.nw.bz2 │ │ ├── aug-cc-pvtz-rifit.0.nw.bz2 │ │ ├── aug-cc-pvtz-rifit.1.tm.bz2 │ │ ├── aug-cc-pvtz-x2c.1.gbasis.bz2 │ │ ├── aug-cc-pvtz.0.nw.bz2 │ │ ├── aug-cc-pvtz.1.gbasis.bz2 │ │ ├── aug-cc-pwcv5z-dk.0.nw.bz2 │ │ ├── aug-cc-pwcv5z-pp-optri.0.nw.bz2 │ │ ├── aug-cc-pwcv5z-pp-rifit.0.nw.bz2 │ │ ├── aug-cc-pwcv5z-pp.0.nw.bz2 │ │ ├── aug-cc-pwcv5z-rifit.0.nw.bz2 │ │ ├── aug-cc-pwcv5z-rifit.1.tm.bz2 │ │ ├── aug-cc-pwcv5z.0.nw.bz2 │ │ ├── aug-cc-pwcvdz-dk3.1.gbasis.bz2 │ │ ├── aug-cc-pwcvdz-pp-optri.0.nw.bz2 │ │ ├── aug-cc-pwcvdz-pp-rifit.0.nw.bz2 │ │ ├── aug-cc-pwcvdz-pp.0.nw.bz2 │ │ ├── aug-cc-pwcvdz-rifit.0.nw.bz2 │ │ ├── aug-cc-pwcvdz-rifit.1.tm.bz2 │ │ ├── aug-cc-pwcvdz-x2c.1.gbasis.bz2 │ │ ├── aug-cc-pwcvdz.0.nw.bz2 │ │ ├── aug-cc-pwcvqz-dk.0.nw.bz2 │ │ ├── aug-cc-pwcvqz-dk3.1.gbasis.bz2 │ │ ├── aug-cc-pwcvqz-pp-optri.0.nw.bz2 │ │ ├── aug-cc-pwcvqz-pp-rifit.0.nw.bz2 │ │ ├── aug-cc-pwcvqz-pp.0.nw.bz2 │ │ ├── aug-cc-pwcvqz-rifit.0.nw.bz2 │ │ ├── aug-cc-pwcvqz-rifit.1.tm.bz2 │ │ ├── aug-cc-pwcvqz-x2c.1.gbasis.bz2 │ │ ├── aug-cc-pwcvqz.0.nw.bz2 │ │ ├── aug-cc-pwcvtz-dk.0.nw.bz2 │ │ ├── aug-cc-pwcvtz-dk3.1.gbasis.bz2 │ │ ├── aug-cc-pwcvtz-pp-optri.0.nw.bz2 │ │ ├── aug-cc-pwcvtz-pp-rifit.0.nw.bz2 │ │ ├── aug-cc-pwcvtz-pp.0.nw.bz2 │ │ ├── aug-cc-pwcvtz-rifit.0.nw.bz2 │ │ ├── aug-cc-pwcvtz-rifit.1.tm.bz2 │ │ ├── aug-cc-pwcvtz-x2c.1.gbasis.bz2 │ │ ├── aug-cc-pwcvtz.0.nw.bz2 │ │ ├── aug-ccx-5z.1.gbs.bz2 │ │ ├── aug-ccx-dz.1.gbs.bz2 │ │ ├── aug-ccx-qz.1.gbs.bz2 │ │ ├── aug-ccx-tz.1.gbs.bz2 │ │ ├── aug-mcc-pv5z.0.nw.bz2 │ │ ├── aug-mcc-pv6z.0.nw.bz2 │ │ ├── aug-mcc-pv7z.0.nw.bz2 │ │ ├── aug-mcc-pv8z.0.nw.bz2 │ │ ├── aug-mcc-pvqz.0.nw.bz2 │ │ ├── aug-mcc-pvtz.0.nw.bz2 │ │ ├── aug-pc-0.0.nw.bz2 │ │ ├── aug-pc-1.0.nw.bz2 │ │ ├── aug-pc-2.0.nw.bz2 │ │ ├── aug-pc-3.0.nw.bz2 │ │ ├── aug-pc-4.0.nw.bz2 │ │ ├── aug-pch-1.1.mol.bz2 │ │ ├── aug-pch-2.1.mol.bz2 │ │ ├── aug-pch-3.1.mol.bz2 │ │ ├── aug-pch-4.1.mol.bz2 │ │ ├── aug-pcj-0.0.nw.bz2 │ │ ├── aug-pcj-0.1.gbs.bz2 │ │ ├── aug-pcj-0_2006.0.nw.bz2 │ │ ├── aug-pcj-1.0.nw.bz2 │ │ ├── aug-pcj-1.1.gbs.bz2 │ │ ├── aug-pcj-1_2006.0.nw.bz2 │ │ ├── aug-pcj-2.0.nw.bz2 │ │ ├── aug-pcj-2.1.gbs.bz2 │ │ ├── aug-pcj-2_2006.0.nw.bz2 │ │ ├── aug-pcj-3.0.nw.bz2 │ │ ├── aug-pcj-3.1.gbs.bz2 │ │ ├── aug-pcj-3_2006.0.nw.bz2 │ │ ├── aug-pcj-4.0.nw.bz2 │ │ ├── aug-pcj-4.1.gbs.bz2 │ │ ├── aug-pcj-4_2006.0.nw.bz2 │ │ ├── aug-pcs-0.0.nw.bz2 │ │ ├── aug-pcs-1.0.nw.bz2 │ │ ├── aug-pcs-2.0.nw.bz2 │ │ ├── aug-pcs-3.0.nw.bz2 │ │ ├── aug-pcs-4.0.nw.bz2 │ │ ├── aug-pcseg-0.0.nw.bz2 │ │ ├── aug-pcseg-0.1.gbs.bz2 │ │ ├── aug-pcseg-1.0.nw.bz2 │ │ ├── aug-pcseg-1.1.gbs.bz2 │ │ ├── aug-pcseg-2.0.nw.bz2 │ │ ├── aug-pcseg-2.1.gbs.bz2 │ │ ├── aug-pcseg-3.0.nw.bz2 │ │ ├── aug-pcseg-3.1.gbs.bz2 │ │ ├── aug-pcseg-4.0.nw.bz2 │ │ ├── aug-pcseg-4.1.gbs.bz2 │ │ ├── aug-pcsseg-0.0.nw.bz2 │ │ ├── aug-pcsseg-0.1.gbs.bz2 │ │ ├── aug-pcsseg-1.0.nw.bz2 │ │ ├── aug-pcsseg-1.1.gbs.bz2 │ │ ├── aug-pcsseg-2.0.nw.bz2 │ │ ├── aug-pcsseg-2.1.gbs.bz2 │ │ ├── aug-pcsseg-3.0.nw.bz2 │ │ ├── aug-pcsseg-3.1.gbs.bz2 │ │ ├── aug-pcsseg-4.0.nw.bz2 │ │ ├── aug-pcsseg-4.1.gbs.bz2 │ │ ├── aug-pcx-1.1.gbs.bz2 │ │ ├── aug-pcx-2.1.gbs.bz2 │ │ ├── aug-pcx-3.1.gbs.bz2 │ │ ├── aug-pcx-4.1.gbs.bz2 │ │ ├── aug-pv7z.0.nw.bz2 │ │ ├── aug-seg-cc-pv5z-pp.1.nw.bz2 │ │ ├── aug-seg-cc-pvdz-pp.1.nw.bz2 │ │ ├── aug-seg-cc-pvqz-pp.1.nw.bz2 │ │ ├── aug-seg-cc-pvtz-pp.1.nw.bz2 │ │ ├── aug-seg-cc-pwcv5z-pp.1.nw.bz2 │ │ ├── aug-seg-cc-pwcvdz-pp.1.nw.bz2 │ │ ├── aug-seg-cc-pwcvqz-pp.1.nw.bz2 │ │ ├── aug-seg-cc-pwcvtz-pp.1.nw.bz2 │ │ ├── binning 641(d).0.nw.bz2 │ │ ├── binning 641(df).0.nw.bz2 │ │ ├── binning 641+(d).0.nw.bz2 │ │ ├── binning 641+(df).0.nw.bz2 │ │ ├── binning 641+.0.nw.bz2 │ │ ├── binning 641.0.nw.bz2 │ │ ├── binning 962(d).0.nw.bz2 │ │ ├── binning 962(df).0.nw.bz2 │ │ ├── binning 962+(d).0.nw.bz2 │ │ ├── binning 962+(df).0.nw.bz2 │ │ ├── binning 962+.0.nw.bz2 │ │ ├── binning 962.0.nw.bz2 │ │ ├── cc-pcv5z.0.nw.bz2 │ │ ├── cc-pcvdz-f12-optri.0.nw.bz2 │ │ ├── cc-pcvdz-f12-rifit.0.nw.bz2 │ │ ├── cc-pcvdz-f12.0.nw.bz2 │ │ ├── cc-pcvdz.0.nw.bz2 │ │ ├── cc-pcvqz-f12-optri.0.nw.bz2 │ │ ├── cc-pcvqz-f12-rifit.0.nw.bz2 │ │ ├── cc-pcvqz-f12.0.nw.bz2 │ │ ├── cc-pcvqz.0.nw.bz2 │ │ ├── cc-pcvtz-f12-optri.0.nw.bz2 │ │ ├── cc-pcvtz-f12-rifit.0.nw.bz2 │ │ ├── cc-pcvtz-f12.0.nw.bz2 │ │ ├── cc-pcvtz.0.nw.bz2 │ │ ├── cc-pv(5+d)z.0.nw.bz2 │ │ ├── cc-pv(5+d)z.1.gbasis.bz2 │ │ ├── cc-pv(d+d)z.0.nw.bz2 │ │ ├── cc-pv(d+d)z.1.gbasis.bz2 │ │ ├── cc-pv(q+d)z.0.nw.bz2 │ │ ├── cc-pv(q+d)z.1.gbasis.bz2 │ │ ├── cc-pv(t+d)z.0.nw.bz2 │ │ ├── cc-pv(t+d)z.1.gbasis.bz2 │ │ ├── cc-pv5z(fi_sl_sf_sl_fw).0.nw.bz2 │ │ ├── cc-pv5z(fi_sl_sf_sl_lc).0.nw.bz2 │ │ ├── cc-pv5z(fi_sl_sf_sl_sc).0.nw.bz2 │ │ ├── cc-pv5z(pt_sl_sf_sl_fw).0.nw.bz2 │ │ ├── cc-pv5z(pt_sl_sf_sl_lc).0.nw.bz2 │ │ ├── cc-pv5z(pt_sl_sf_sl_sc).0.nw.bz2 │ │ ├── cc-pv5z-dk.0.nw.bz2 │ │ ├── cc-pv5z-f12(rev2).1.nw.bz2 │ │ ├── cc-pv5z-f12.1.nw.bz2 │ │ ├── cc-pv5z-jkfit.1.tm.bz2 │ │ ├── cc-pv5z-pp-rifit.0.nw.bz2 │ │ ├── cc-pv5z-pp.0.nw.bz2 │ │ ├── cc-pv5z-rifit.0.nw.bz2 │ │ ├── cc-pv5z-rifit.1.tm.bz2 │ │ ├── cc-pv5z.0.nw.bz2 │ │ ├── cc-pv5z.1.gbasis.bz2 │ │ ├── cc-pv6z-rifit.0.nw.bz2 │ │ ├── cc-pv6z-rifit.1.tm.bz2 │ │ ├── cc-pv6z.0.nw.bz2 │ │ ├── cc-pv6z.1.gbasis.bz2 │ │ ├── cc-pv8z.0.nw.bz2 │ │ ├── cc-pv9z.0.nw.bz2 │ │ ├── cc-pvdz(fi_sl_sf_sl_fw).0.nw.bz2 │ │ ├── cc-pvdz(fi_sl_sf_sl_lc).0.nw.bz2 │ │ ├── cc-pvdz(fi_sl_sf_sl_sc).0.nw.bz2 │ │ ├── cc-pvdz(pt_sl_sf_sl_fw).0.nw.bz2 │ │ ├── cc-pvdz(pt_sl_sf_sl_lc).0.nw.bz2 │ │ ├── cc-pvdz(pt_sl_sf_sl_sc).0.nw.bz2 │ │ ├── cc-pvdz(seg-opt).0.nw.bz2 │ │ ├── cc-pvdz-dk.0.nw.bz2 │ │ ├── cc-pvdz-dk3.0.nw.bz2 │ │ ├── cc-pvdz-dk3.1.gbasis.bz2 │ │ ├── cc-pvdz-f12(rev2).1.nw.bz2 │ │ ├── cc-pvdz-f12-optri.0.nw.bz2 │ │ ├── cc-pvdz-f12.0.nw.bz2 │ │ ├── cc-pvdz-pp-rifit.0.nw.bz2 │ │ ├── cc-pvdz-pp.0.nw.bz2 │ │ ├── cc-pvdz-rifit.0.nw.bz2 │ │ ├── cc-pvdz-rifit.1.tm.bz2 │ │ ├── cc-pvdz-x2c.1.gbasis.bz2 │ │ ├── cc-pvdz.0.nw.bz2 │ │ ├── cc-pvdz.1.gbasis.bz2 │ │ ├── cc-pvqz(fi_sl_sf_sl_fw).0.nw.bz2 │ │ ├── cc-pvqz(fi_sl_sf_sl_lc).0.nw.bz2 │ │ ├── cc-pvqz(fi_sl_sf_sl_sc).0.nw.bz2 │ │ ├── cc-pvqz(pt_sl_sf_sl_fw).0.nw.bz2 │ │ ├── cc-pvqz(pt_sl_sf_sl_lc).0.nw.bz2 │ │ ├── cc-pvqz(pt_sl_sf_sl_sc).0.nw.bz2 │ │ ├── cc-pvqz(seg-opt).0.nw.bz2 │ │ ├── cc-pvqz-dk.0.nw.bz2 │ │ ├── cc-pvqz-dk3.0.nw.bz2 │ │ ├── cc-pvqz-dk3.1.gbasis.bz2 │ │ ├── cc-pvqz-dk3.2.gbasis.bz2 │ │ ├── cc-pvqz-f12(rev2).1.nw.bz2 │ │ ├── cc-pvqz-f12-optri.0.nw.bz2 │ │ ├── cc-pvqz-f12.0.nw.bz2 │ │ ├── cc-pvqz-jkfit.1.tm.bz2 │ │ ├── cc-pvqz-pp-rifit.0.nw.bz2 │ │ ├── cc-pvqz-pp.0.nw.bz2 │ │ ├── cc-pvqz-rifit.0.nw.bz2 │ │ ├── cc-pvqz-rifit.1.tm.bz2 │ │ ├── cc-pvqz-x2c.1.gbasis.bz2 │ │ ├── cc-pvqz.0.nw.bz2 │ │ ├── cc-pvqz.1.gbasis.bz2 │ │ ├── cc-pvtz(fi_sl_sf_sl_fw).0.nw.bz2 │ │ ├── cc-pvtz(fi_sl_sf_sl_lc).0.nw.bz2 │ │ ├── cc-pvtz(fi_sl_sf_sl_sc).0.nw.bz2 │ │ ├── cc-pvtz(pt_sl_sf_sl_fw).0.nw.bz2 │ │ ├── cc-pvtz(pt_sl_sf_sl_lc).0.nw.bz2 │ │ ├── cc-pvtz(pt_sl_sf_sl_sc).0.nw.bz2 │ │ ├── cc-pvtz(seg-opt).0.nw.bz2 │ │ ├── cc-pvtz-dk.0.nw.bz2 │ │ ├── cc-pvtz-dk3.0.nw.bz2 │ │ ├── cc-pvtz-dk3.1.gbasis.bz2 │ │ ├── cc-pvtz-f12(rev2).1.nw.bz2 │ │ ├── cc-pvtz-f12-optri.0.nw.bz2 │ │ ├── cc-pvtz-f12.0.nw.bz2 │ │ ├── cc-pvtz-jkfit.1.tm.bz2 │ │ ├── cc-pvtz-pp-rifit.0.nw.bz2 │ │ ├── cc-pvtz-pp.0.nw.bz2 │ │ ├── cc-pvtz-rifit.0.nw.bz2 │ │ ├── cc-pvtz-rifit.1.tm.bz2 │ │ ├── cc-pvtz-x2c.1.gbasis.bz2 │ │ ├── cc-pvtz.0.nw.bz2 │ │ ├── cc-pvtz.1.gbasis.bz2 │ │ ├── cc-pwcv5z-dk.0.nw.bz2 │ │ ├── cc-pwcv5z-pp-rifit.0.nw.bz2 │ │ ├── cc-pwcv5z-pp.0.nw.bz2 │ │ ├── cc-pwcv5z-rifit.0.nw.bz2 │ │ ├── cc-pwcv5z-rifit.1.tm.bz2 │ │ ├── cc-pwcv5z.0.nw.bz2 │ │ ├── cc-pwcvdz-dk3.0.nw.bz2 │ │ ├── cc-pwcvdz-dk3.1.gbasis.bz2 │ │ ├── cc-pwcvdz-pp-rifit.0.nw.bz2 │ │ ├── cc-pwcvdz-pp.0.nw.bz2 │ │ ├── cc-pwcvdz-rifit.0.nw.bz2 │ │ ├── cc-pwcvdz-rifit.1.tm.bz2 │ │ ├── cc-pwcvdz-x2c.1.gbasis.bz2 │ │ ├── cc-pwcvdz.0.nw.bz2 │ │ ├── cc-pwcvqz-dk.0.nw.bz2 │ │ ├── cc-pwcvqz-dk3.0.nw.bz2 │ │ ├── cc-pwcvqz-dk3.1.gbasis.bz2 │ │ ├── cc-pwcvqz-dk3.2.gbasis.bz2 │ │ ├── cc-pwcvqz-pp-rifit.0.nw.bz2 │ │ ├── cc-pwcvqz-pp.0.nw.bz2 │ │ ├── cc-pwcvqz-rifit.0.nw.bz2 │ │ ├── cc-pwcvqz-rifit.1.tm.bz2 │ │ ├── cc-pwcvqz-x2c.1.gbasis.bz2 │ │ ├── cc-pwcvqz.0.nw.bz2 │ │ ├── cc-pwcvtz-dk.0.nw.bz2 │ │ ├── cc-pwcvtz-dk3.0.nw.bz2 │ │ ├── cc-pwcvtz-dk3.1.gbasis.bz2 │ │ ├── cc-pwcvtz-pp-rifit.0.nw.bz2 │ │ ├── cc-pwcvtz-pp.0.nw.bz2 │ │ ├── cc-pwcvtz-rifit.0.nw.bz2 │ │ ├── cc-pwcvtz-rifit.1.tm.bz2 │ │ ├── cc-pwcvtz-x2c.1.gbasis.bz2 │ │ ├── cc-pwcvtz.0.nw.bz2 │ │ ├── ccemd-2.0.nw.bz2 │ │ ├── ccemd-3.0.nw.bz2 │ │ ├── ccj-pv5z.0.nw.bz2 │ │ ├── ccj-pvdz.0.nw.bz2 │ │ ├── ccj-pvqz.0.nw.bz2 │ │ ├── ccj-pvtz.0.nw.bz2 │ │ ├── ccx-5z.1.gbs.bz2 │ │ ├── ccx-dz.1.gbs.bz2 │ │ ├── ccx-qz.1.gbs.bz2 │ │ ├── ccx-tz.1.gbs.bz2 │ │ ├── coemd-2.0.nw.bz2 │ │ ├── coemd-3.0.nw.bz2 │ │ ├── coemd-4.0.nw.bz2 │ │ ├── coemd-ref.0.nw.bz2 │ │ ├── cologne dkh2.0.nw.bz2 │ │ ├── crenbl ecp.0.nw.bz2 │ │ ├── crenbl.0.nw.bz2 │ │ ├── crenbs ecp.0.nw.bz2 │ │ ├── crenbs.0.nw.bz2 │ │ ├── d-aug-cc-pv5z.0.nw.bz2 │ │ ├── d-aug-cc-pv6z.0.nw.bz2 │ │ ├── d-aug-cc-pvdz.0.nw.bz2 │ │ ├── d-aug-cc-pvqz.0.nw.bz2 │ │ ├── d-aug-cc-pvtz.0.nw.bz2 │ │ ├── def2-ecp.0.nw.bz2 │ │ ├── def2-ecp.1.tm.bz2 │ │ ├── def2-mtzvp.1.tm.bz2 │ │ ├── def2-mtzvpp-rij.1.tm.bz2 │ │ ├── def2-mtzvpp.1.tm.bz2 │ │ ├── def2-qzvp-rifit.1.tm.bz2 │ │ ├── def2-qzvp.0.nw.bz2 │ │ ├── def2-qzvp.1.tm.bz2 │ │ ├── def2-qzvpd.0.nw.bz2 │ │ ├── def2-qzvpd.1.tm.bz2 │ │ ├── def2-qzvpp-rifit.1.tm.bz2 │ │ ├── def2-qzvpp.0.nw.bz2 │ │ ├── def2-qzvpp.1.tm.bz2 │ │ ├── def2-qzvppd-rifit.1.tm.bz2 │ │ ├── def2-qzvppd.0.nw.bz2 │ │ ├── def2-qzvppd.1.tm.bz2 │ │ ├── def2-sv(p)-jkfit.1.tm.bz2 │ │ ├── def2-sv(p)-rifit.1.tm.bz2 │ │ ├── def2-sv(p).0.nw.bz2 │ │ ├── def2-sv(p).1.tm.bz2 │ │ ├── def2-svp-rifit.1.tm.bz2 │ │ ├── def2-svp.0.nw.bz2 │ │ ├── def2-svp.1.tm.bz2 │ │ ├── def2-svpd-rifit.1.tm.bz2 │ │ ├── def2-svpd.0.nw.bz2 │ │ ├── def2-svpd.1.tm.bz2 │ │ ├── def2-tzvp-rifit.1.tm.bz2 │ │ ├── def2-tzvp.0.nw.bz2 │ │ ├── def2-tzvp.1.tm.bz2 │ │ ├── def2-tzvpd-rifit.1.tm.bz2 │ │ ├── def2-tzvpd.0.nw.bz2 │ │ ├── def2-tzvpd.1.tm.bz2 │ │ ├── def2-tzvpp-rifit.1.tm.bz2 │ │ ├── def2-tzvpp.0.nw.bz2 │ │ ├── def2-tzvpp.1.tm.bz2 │ │ ├── def2-tzvppd-rifit.1.tm.bz2 │ │ ├── def2-tzvppd.0.nw.bz2 │ │ ├── def2-tzvppd.1.tm.bz2 │ │ ├── def2-universal-jfit.1.tm.bz2 │ │ ├── def2-universal-jkfit.1.tm.bz2 │ │ ├── demon2k-dzvp-gga.1.d2k.bz2 │ │ ├── dfo-1-bhs.1.gbs.bz2 │ │ ├── dfo-1.1.gbs.bz2 │ │ ├── dfo-2.1.gbs.bz2 │ │ ├── dgauss-a1-dftjfit.0.nw.bz2 │ │ ├── dgauss-a1-dftxfit.0.nw.bz2 │ │ ├── dgauss-a2-dftjfit.0.nw.bz2 │ │ ├── dgauss-a2-dftxfit.0.nw.bz2 │ │ ├── dgauss-dzvp.0.nw.bz2 │ │ ├── dgauss-dzvp2.0.nw.bz2 │ │ ├── dgauss-tzvp.0.nw.bz2 │ │ ├── dhf-ecp.0.nw.bz2 │ │ ├── dhf-qzvp.0.nw.bz2 │ │ ├── dhf-qzvpp.0.nw.bz2 │ │ ├── dhf-sv(p).0.nw.bz2 │ │ ├── dhf-svp.0.nw.bz2 │ │ ├── dhf-tzvp.0.nw.bz2 │ │ ├── dhf-tzvpp.0.nw.bz2 │ │ ├── dyall-aae2z.1.gbs.bz2 │ │ ├── dyall-aae3z.1.gbs.bz2 │ │ ├── dyall-aae4z.1.gbs.bz2 │ │ ├── dyall-acv2z.1.gbs.bz2 │ │ ├── dyall-acv3z.1.gbs.bz2 │ │ ├── dyall-acv4z.1.gbs.bz2 │ │ ├── dyall-ae2z.1.gbs.bz2 │ │ ├── dyall-ae3z.1.gbs.bz2 │ │ ├── dyall-ae4z.1.gbs.bz2 │ │ ├── dyall-av2z.1.gbs.bz2 │ │ ├── dyall-av3z.1.gbs.bz2 │ │ ├── dyall-av4z.1.gbs.bz2 │ │ ├── dyall-cv2z.1.gbs.bz2 │ │ ├── dyall-cv3z.1.gbs.bz2 │ │ ├── dyall-cv4z.1.gbs.bz2 │ │ ├── dyall-v2z.1.gbs.bz2 │ │ ├── dyall-v3z.1.gbs.bz2 │ │ ├── dyall-v4z.1.gbs.bz2 │ │ ├── dz (dunning-hay).0.nw.bz2 │ │ ├── dz + double rydberg (dunning-hay).0.nw.bz2 │ │ ├── dz + rydberg (dunning-hay).0.nw.bz2 │ │ ├── dzp (dunning-hay).0.nw.bz2 │ │ ├── dzp + diffuse (dunning-hay).0.nw.bz2 │ │ ├── dzp + rydberg (dunning-hay).0.nw.bz2 │ │ ├── epc-10s10p10d10f.1.gbs.bz2 │ │ ├── epc-8s8p8d.1.gbs.bz2 │ │ ├── fano-5z.1.genbas.bz2 │ │ ├── fano-6z.1.genbas.bz2 │ │ ├── fano-dz.1.genbas.bz2 │ │ ├── fano-qz.1.genbas.bz2 │ │ ├── fano-tz.1.genbas.bz2 │ │ ├── grimme vdzp.1.tm.bz2 │ │ ├── hgbs-9.1.gbs.bz2 │ │ ├── hgbsp1-9.1.gbs.bz2 │ │ ├── hgbsp2-9.1.gbs.bz2 │ │ ├── hgbsp3-9.1.gbs.bz2 │ │ ├── iglo-ii.0.nw.bz2 │ │ ├── iglo-iii.0.nw.bz2 │ │ ├── jgauss-dzp.1.c4bas.bz2 │ │ ├── jgauss-qz2p.1.c4bas.bz2 │ │ ├── jgauss-qzp.1.c4bas.bz2 │ │ ├── jgauss-tzp1.1.c4bas.bz2 │ │ ├── jgauss-tzp2.1.c4bas.bz2 │ │ ├── jorge-5zp-dkh.0.nw.bz2 │ │ ├── jorge-5zp-dkh.1.nw.bz2 │ │ ├── jorge-5zp-zora.1.nw.bz2 │ │ ├── jorge-5zp.0.nw.bz2 │ │ ├── jorge-5zp.1.nw.bz2 │ │ ├── jorge-6zp-dkh.0.nw.bz2 │ │ ├── jorge-6zp-dkh.1.nw.bz2 │ │ ├── jorge-6zp-zora.1.nw.bz2 │ │ ├── jorge-6zp.0.nw.bz2 │ │ ├── jorge-6zp.1.nw.bz2 │ │ ├── jorge-a5zp.0.nw.bz2 │ │ ├── jorge-a5zp.1.nw.bz2 │ │ ├── jorge-a6zp.1.nw.bz2 │ │ ├── jorge-adzp.0.nw.bz2 │ │ ├── jorge-adzp.1.nw.bz2 │ │ ├── jorge-aqzp.0.nw.bz2 │ │ ├── jorge-aqzp.1.nw.bz2 │ │ ├── jorge-atzp-zora.1.gbs.bz2 │ │ ├── jorge-atzp.0.nw.bz2 │ │ ├── jorge-atzp.1.nw.bz2 │ │ ├── jorge-dzp-dkh.0.nw.bz2 │ │ ├── jorge-dzp-dkh.1.nw.bz2 │ │ ├── jorge-dzp-zora.1.nw.bz2 │ │ ├── jorge-dzp.0.nw.bz2 │ │ ├── jorge-dzp.1.nw.bz2 │ │ ├── jorge-qzp-dkh.0.nw.bz2 │ │ ├── jorge-qzp-dkh.1.nw.bz2 │ │ ├── jorge-qzp-zora.1.nw.bz2 │ │ ├── jorge-qzp.0.nw.bz2 │ │ ├── jorge-qzp.1.nw.bz2 │ │ ├── jorge-tzp-dkh.0.nw.bz2 │ │ ├── jorge-tzp-dkh.1.nw.bz2 │ │ ├── jorge-tzp-zora.1.nw.bz2 │ │ ├── jorge-tzp.0.nw.bz2 │ │ ├── jorge-tzp.1.nw.bz2 │ │ ├── jul-cc-pv(d+d)z.0.nw.bz2 │ │ ├── jul-cc-pv(q+d)z.0.nw.bz2 │ │ ├── jul-cc-pv(t+d)z.0.nw.bz2 │ │ ├── jun-cc-pv(d+d)z.0.nw.bz2 │ │ ├── jun-cc-pv(q+d)z.0.nw.bz2 │ │ ├── jun-cc-pv(t+d)z.0.nw.bz2 │ │ ├── lanl08(d).0.nw.bz2 │ │ ├── lanl08(f).0.nw.bz2 │ │ ├── lanl08+.0.nw.bz2 │ │ ├── lanl08.0.nw.bz2 │ │ ├── lanl2dz ecp.0.nw.bz2 │ │ ├── lanl2dz.0.nw.bz2 │ │ ├── lanl2dzdp.0.nw.bz2 │ │ ├── lanl2tz(f).0.nw.bz2 │ │ ├── lanl2tz+.0.nw.bz2 │ │ ├── lanl2tz.0.nw.bz2 │ │ ├── m6-31g.0.nw.bz2 │ │ ├── m6-31g_st_.0.nw.bz2 │ │ ├── may-cc-pv(q+d)z.0.nw.bz2 │ │ ├── may-cc-pv(t+d)z.0.nw.bz2 │ │ ├── midi.0.nw.bz2 │ │ ├── midix.0.nw.bz2 │ │ ├── midix.1.nw.bz2 │ │ ├── mini.0.nw.bz2 │ │ ├── missing.py │ │ ├── modified-lanl2dz.0.nw.bz2 │ │ ├── nasa ames ano.0.nw.bz2 │ │ ├── nasa ames ano2.0.nw.bz2 │ │ ├── nasa ames cc-pcv5z.0.nw.bz2 │ │ ├── nasa ames cc-pcvqz.0.nw.bz2 │ │ ├── nasa ames cc-pcvtz.0.nw.bz2 │ │ ├── nasa ames cc-pv5z.0.nw.bz2 │ │ ├── nasa ames cc-pvqz.0.nw.bz2 │ │ ├── nasa ames cc-pvtz.0.nw.bz2 │ │ ├── nlo-v.0.nw.bz2 │ │ ├── nmr-dkh (tz2p).0.nw.bz2 │ │ ├── orp.1.gbs.bz2 │ │ ├── partridge uncontracted 1.0.nw.bz2 │ │ ├── partridge uncontracted 2.0.nw.bz2 │ │ ├── partridge uncontracted 3.0.nw.bz2 │ │ ├── partridge uncontracted 4.0.nw.bz2 │ │ ├── paw-l05.1.nw.bz2 │ │ ├── paw-l1-contracted.1.nw.bz2 │ │ ├── paw-l1.1.nw.bz2 │ │ ├── paw-l2-contracted.1.nw.bz2 │ │ ├── paw-l2.1.nw.bz2 │ │ ├── pc-0.0.nw.bz2 │ │ ├── pc-1.0.nw.bz2 │ │ ├── pc-2.0.nw.bz2 │ │ ├── pc-3.0.nw.bz2 │ │ ├── pc-4.0.nw.bz2 │ │ ├── pcemd-2.0.nw.bz2 │ │ ├── pcemd-3.0.nw.bz2 │ │ ├── pcemd-4.0.nw.bz2 │ │ ├── pch-1.1.mol.bz2 │ │ ├── pch-2.1.mol.bz2 │ │ ├── pch-3.1.mol.bz2 │ │ ├── pch-4.1.mol.bz2 │ │ ├── pcj-0.0.nw.bz2 │ │ ├── pcj-0.1.gbs.bz2 │ │ ├── pcj-0_2006.0.nw.bz2 │ │ ├── pcj-1.0.nw.bz2 │ │ ├── pcj-1.1.gbs.bz2 │ │ ├── pcj-1_2006.0.nw.bz2 │ │ ├── pcj-2.0.nw.bz2 │ │ ├── pcj-2.1.gbs.bz2 │ │ ├── pcj-2_2006.0.nw.bz2 │ │ ├── pcj-3.0.nw.bz2 │ │ ├── pcj-3.1.gbs.bz2 │ │ ├── pcj-3_2006.0.nw.bz2 │ │ ├── pcj-4.0.nw.bz2 │ │ ├── pcj-4.1.gbs.bz2 │ │ ├── pcj-4_2006.0.nw.bz2 │ │ ├── pcs-0.0.nw.bz2 │ │ ├── pcs-1.0.nw.bz2 │ │ ├── pcs-2.0.nw.bz2 │ │ ├── pcs-3.0.nw.bz2 │ │ ├── pcs-4.0.nw.bz2 │ │ ├── pcseg-0.0.nw.bz2 │ │ ├── pcseg-0.1.gbs.bz2 │ │ ├── pcseg-1.0.nw.bz2 │ │ ├── pcseg-1.1.gbs.bz2 │ │ ├── pcseg-2.0.nw.bz2 │ │ ├── pcseg-2.1.gbs.bz2 │ │ ├── pcseg-3.0.nw.bz2 │ │ ├── pcseg-3.1.gbs.bz2 │ │ ├── pcseg-4.0.nw.bz2 │ │ ├── pcseg-4.1.gbs.bz2 │ │ ├── pcsseg-0.0.nw.bz2 │ │ ├── pcsseg-0.1.gbs.bz2 │ │ ├── pcsseg-1.0.nw.bz2 │ │ ├── pcsseg-1.1.gbs.bz2 │ │ ├── pcsseg-2.0.nw.bz2 │ │ ├── pcsseg-2.1.gbs.bz2 │ │ ├── pcsseg-3.0.nw.bz2 │ │ ├── pcsseg-3.1.gbs.bz2 │ │ ├── pcsseg-4.0.nw.bz2 │ │ ├── pcsseg-4.1.gbs.bz2 │ │ ├── pcx-1.1.gbs.bz2 │ │ ├── pcx-2.1.gbs.bz2 │ │ ├── pcx-3.1.gbs.bz2 │ │ ├── pcx-4.1.gbs.bz2 │ │ ├── pecj-1.1.genbas.bz2 │ │ ├── pecj-2.1.genbas.bz2 │ │ ├── pob-dzvp-rev2.1.crystal.bz2 │ │ ├── pob-tzvp-rev2.1.crystal.bz2 │ │ ├── pob-tzvp.2.crystal.bz2 │ │ ├── psbkjc.0.nw.bz2 │ │ ├── psx-dz.1.gbs.bz2 │ │ ├── psx-qz.1.gbs.bz2 │ │ ├── psx-tz.1.gbs.bz2 │ │ ├── pt - mdzp.0.nw.bz2 │ │ ├── pv6z.0.nw.bz2 │ │ ├── pv7z.0.nw.bz2 │ │ ├── roos augmented double zeta ano.0.nw.bz2 │ │ ├── roos augmented triple zeta ano.0.nw.bz2 │ │ ├── s3-21g.0.nw.bz2 │ │ ├── s3-21g_st_.0.nw.bz2 │ │ ├── s6-31g.0.nw.bz2 │ │ ├── s6-31g_st_.0.nw.bz2 │ │ ├── sadlej pvtz.0.nw.bz2 │ │ ├── sadlej pvtz.1.molcas.bz2 │ │ ├── sadlej+.0.nw.bz2 │ │ ├── sadlej+.1.molcas.bz2 │ │ ├── sap_grasp_large.1.gbs.bz2 │ │ ├── sap_grasp_small.1.gbs.bz2 │ │ ├── sap_helfem_large.1.gbs.bz2 │ │ ├── sap_helfem_small.1.gbs.bz2 │ │ ├── sapporo-dkh3-dzp-2012-diffuse.1.nw.bz2 │ │ ├── sapporo-dkh3-dzp-2012.1.nw.bz2 │ │ ├── sapporo-dkh3-dzp-diffuse.1.nw.bz2 │ │ ├── sapporo-dkh3-dzp.1.nw.bz2 │ │ ├── sapporo-dkh3-qzp-2012-diffuse.1.nw.bz2 │ │ ├── sapporo-dkh3-qzp-2012.1.nw.bz2 │ │ ├── sapporo-dkh3-qzp-diffuse.1.nw.bz2 │ │ ├── sapporo-dkh3-qzp.1.nw.bz2 │ │ ├── sapporo-dkh3-tzp-2012-diffuse.1.nw.bz2 │ │ ├── sapporo-dkh3-tzp-2012.1.nw.bz2 │ │ ├── sapporo-dkh3-tzp-diffuse.1.nw.bz2 │ │ ├── sapporo-dkh3-tzp.1.nw.bz2 │ │ ├── sapporo-dzp-2012-diffuse.1.nw.bz2 │ │ ├── sapporo-dzp-2012.1.nw.bz2 │ │ ├── sapporo-dzp-diffuse.1.nw.bz2 │ │ ├── sapporo-dzp.1.nw.bz2 │ │ ├── sapporo-qzp-2012-diffuse.1.nw.bz2 │ │ ├── sapporo-qzp-2012.1.nw.bz2 │ │ ├── sapporo-qzp-diffuse.1.nw.bz2 │ │ ├── sapporo-qzp.1.nw.bz2 │ │ ├── sapporo-tzp-2012-diffuse.1.nw.bz2 │ │ ├── sapporo-tzp-2012.1.nw.bz2 │ │ ├── sapporo-tzp-diffuse.1.nw.bz2 │ │ ├── sapporo-tzp.1.nw.bz2 │ │ ├── sarc-dkh2.0.nw.bz2 │ │ ├── sarc-zora.0.nw.bz2 │ │ ├── sarc2-qzv-dkh2-jkfit.0.nw.bz2 │ │ ├── sarc2-qzv-dkh2.0.nw.bz2 │ │ ├── sarc2-qzv-zora-jkfit.0.nw.bz2 │ │ ├── sarc2-qzv-zora.0.nw.bz2 │ │ ├── sarc2-qzvp-dkh2-jkfit.0.nw.bz2 │ │ ├── sarc2-qzvp-dkh2.0.nw.bz2 │ │ ├── sarc2-qzvp-zora-jkfit.0.nw.bz2 │ │ ├── sarc2-qzvp-zora.0.nw.bz2 │ │ ├── sbkjc polarized (p,2d) - lfk.0.nw.bz2 │ │ ├── sbkjc-ecp.0.nw.bz2 │ │ ├── sbkjc-vdz.0.nw.bz2 │ │ ├── sbo4-dz(d,p)-3g.1.gbs.bz2 │ │ ├── sbo4-sz-3g.1.gbs.bz2 │ │ ├── scaled mini.0.nw.bz2 │ │ ├── seg-cc-pv5z-pp.1.nw.bz2 │ │ ├── seg-cc-pvdz-pp.1.nw.bz2 │ │ ├── seg-cc-pvqz-pp.1.nw.bz2 │ │ ├── seg-cc-pvtz-pp.1.nw.bz2 │ │ ├── seg-cc-pwcv5z-pp.1.nw.bz2 │ │ ├── seg-cc-pwcvdz-pp.1.nw.bz2 │ │ ├── seg-cc-pwcvqz-pp.1.nw.bz2 │ │ ├── seg-cc-pwcvtz-pp.1.nw.bz2 │ │ ├── sigmadz.1.mpro.bz2 │ │ ├── sigmadz.gbs │ │ ├── sigmadzhf.1.gbs.bz2 │ │ ├── sigmaqz.1.mpro.bz2 │ │ ├── sigmaszhf.1.gbs.bz2 │ │ ├── sigmatz.1.mpro.bz2 │ │ ├── sigmatzhf.1.gbs.bz2 │ │ ├── sto-2g.0.nw.bz2 │ │ ├── sto-3g.0.nw.bz2 │ │ ├── sto-3g_st_.0.nw.bz2 │ │ ├── sto-6g.0.nw.bz2 │ │ ├── stuttgart rlc ecp.0.nw.bz2 │ │ ├── stuttgart rlc.0.nw.bz2 │ │ ├── stuttgart rsc 1997 ecp.0.nw.bz2 │ │ ├── stuttgart rsc 1997.0.nw.bz2 │ │ ├── stuttgart rsc ano.0.nw.bz2 │ │ ├── stuttgart rsc segmented + ecp.0.nw.bz2 │ │ ├── sv (dunning-hay).0.nw.bz2 │ │ ├── sv + double rydberg (dunning-hay).0.nw.bz2 │ │ ├── sv + rydberg (dunning-hay).0.nw.bz2 │ │ ├── svp (dunning-hay).0.nw.bz2 │ │ ├── svp + diffuse (dunning-hay).0.nw.bz2 │ │ ├── svp + diffuse + rydberg (dunning-hay).0.nw.bz2 │ │ ├── svp + rydberg (dunning-hay).0.nw.bz2 │ │ ├── tz (dunning-hay).0.nw.bz2 │ │ ├── ugbs.0.nw.bz2 │ │ ├── un-ccemd-ref.0.nw.bz2 │ │ ├── un-pcemd-ref.0.nw.bz2 │ │ ├── wachters+f.0.nw.bz2 │ │ ├── wtbs.0.nw.bz2 │ │ ├── x2c-jfit.0.nw.bz2 │ │ ├── x2c-jfit.1.tm.bz2 │ │ ├── x2c-qzvpall-2c-s.1.tm.bz2 │ │ ├── x2c-qzvpall-2c.1.tm.bz2 │ │ ├── x2c-qzvpall-s.1.tm.bz2 │ │ ├── x2c-qzvpall.1.tm.bz2 │ │ ├── x2c-qzvppall-2c-s.1.tm.bz2 │ │ ├── x2c-qzvppall-2c.1.tm.bz2 │ │ ├── x2c-qzvppall-s.1.tm.bz2 │ │ ├── x2c-qzvppall.1.tm.bz2 │ │ ├── x2c-sv(p)all-2c.0.nw.bz2 │ │ ├── x2c-sv(p)all-s.1.tm.bz2 │ │ ├── x2c-sv(p)all.0.nw.bz2 │ │ ├── x2c-svpall-2c.0.nw.bz2 │ │ ├── x2c-svpall-s.1.tm.bz2 │ │ ├── x2c-svpall.0.nw.bz2 │ │ ├── x2c-tzvpall-2c.0.nw.bz2 │ │ ├── x2c-tzvpall-s.1.tm.bz2 │ │ ├── x2c-tzvpall.0.nw.bz2 │ │ ├── x2c-tzvppall-2c.0.nw.bz2 │ │ ├── x2c-tzvppall-s.1.tm.bz2 │ │ └── x2c-tzvppall.0.nw.bz2 │ ├── steep_augmentation │ │ └── un-aug-cc-pvtz │ │ │ ├── un-aug-cc-pvtz.nw.bz2 │ │ │ ├── un-aug-cc-pvtz.nw.ref.bz2 │ │ │ ├── un-daug-cc-pvtz.nw.ref.bz2 │ │ │ ├── un-taug-cc-pvtz.nw.ref.bz2 │ │ │ ├── und-aug-cc-pvtz.nw.ref.bz2 │ │ │ ├── und-daug-cc-pvtz.nw.ref.bz2 │ │ │ ├── und-taug-cc-pvtz.nw.ref.bz2 │ │ │ ├── uns-aug-cc-pvtz.nw.ref.bz2 │ │ │ ├── uns-daug-cc-pvtz.nw.ref.bz2 │ │ │ └── uns-taug-cc-pvtz.nw.ref.bz2 │ ├── test_api.py │ ├── test_api_fail.py │ ├── test_api_slow.py │ ├── test_authoritative.py │ ├── test_aux_sanity.py │ ├── test_bib_slow.py │ ├── test_bundle.py │ ├── test_bundle_slow.py │ ├── test_cli.py │ ├── test_convert_slow.py │ ├── test_curate.py │ ├── test_curate2.py │ ├── test_curate_roundtrip.py │ ├── test_curatecli.py │ ├── test_duplicate.py │ ├── test_duplicate_slow.py │ ├── test_io.py │ ├── test_lut.py │ ├── test_lut_slow.py │ ├── test_manip.py │ ├── test_manip_slow.py │ ├── test_memo.py │ ├── test_metadata.py │ ├── test_misc.py │ ├── test_printing.py │ ├── test_qcschema.py │ ├── test_qcschema_slow.py │ ├── test_readers.py │ ├── test_roles.py │ ├── test_unused.py │ ├── test_valid.py │ ├── test_valid_slow.py │ ├── test_validator.py │ ├── test_writers.py │ ├── truhlar │ │ ├── NOTES │ │ ├── cc-pv(q+d)z │ │ │ ├── apr-cc-pv(q+d)z.nw.ref.bz2 │ │ │ ├── aug-cc-pv(q+d)z.nw.bz2 │ │ │ ├── jul-cc-pv(q+d)z.nw.ref.bz2 │ │ │ ├── jun-cc-pv(q+d)z.nw.ref.bz2 │ │ │ └── may-cc-pv(q+d)z.nw.ref.bz2 │ │ └── cc-pvdz │ │ │ ├── apr-cc-pvdz.nw.ref.bz2 │ │ │ ├── aug-cc-pvdz.nw.bz2 │ │ │ ├── jul-cc-pvdz.nw.ref.bz2 │ │ │ ├── jun-cc-pvdz.nw.ref.bz2 │ │ │ └── may-cc-pvdz.nw.ref.bz2 │ └── validator_test_data │ │ ├── def-tzvp.complete.bad.1.json.bz2 │ │ ├── def-tzvp.complete.bad.10.json.bz2 │ │ ├── def-tzvp.complete.bad.11.json.bz2 │ │ ├── def-tzvp.complete.bad.2.json.bz2 │ │ ├── def-tzvp.complete.bad.3.json.bz2 │ │ ├── def-tzvp.complete.bad.4.json.bz2 │ │ ├── def-tzvp.complete.bad.5.json.bz2 │ │ ├── def-tzvp.complete.bad.6.json.bz2 │ │ ├── def-tzvp.complete.bad.7.json.bz2 │ │ ├── def-tzvp.complete.bad.8.json.bz2 │ │ ├── def-tzvp.complete.bad.9.json.bz2 │ │ └── def-tzvp.complete.good.1.json.bz2 ├── validator.py └── writers │ ├── __init__.py │ ├── bdf.py │ ├── bsedebug.py │ ├── bsejson.py │ ├── common.py │ ├── cp2k.py │ ├── crystal.py │ ├── dalton.py │ ├── demon2k.py │ ├── fhiaims.py │ ├── g94.py │ ├── gamess_uk.py │ ├── gamess_us.py │ ├── genbas.py │ ├── jaguar.py │ ├── libmol.py │ ├── molcas.py │ ├── molcas_library.py │ ├── molpro.py │ ├── nwchem.py │ ├── orca.py │ ├── pqs.py │ ├── qchem.py │ ├── qcschema.py │ ├── ricdwrap.py │ ├── turbomole.py │ ├── veloxchem.py │ └── write.py ├── docs ├── Makefile └── source │ ├── _static │ └── web_api_examples │ │ ├── bash │ │ └── wget.sh │ │ └── python │ │ ├── basic.py │ │ ├── basic_json.py │ │ ├── basic_refs.py │ │ ├── elements.py │ │ └── notes.py │ ├── augmentation.rst │ ├── bse_cli.rst │ ├── bsecurate_cli.rst │ ├── bundling.rst │ ├── calendarization.rst │ ├── conf.py │ ├── conversion.rst │ ├── developer.rst │ ├── developer_api.rst │ ├── developer_curate.rst │ ├── developer_faq.rst │ ├── developer_readers.rst │ ├── 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