Basis sets
Below is the list of valid basis-set strings for Qcore input. These are names that match entries in the Basis Set Exchange.
2ZaPa-NR2ZaPa-NR_CV3-21++G3-21++G*3-21G3-21G*3-21G* Polarization3-21GSP3ZaPa-NR3ZaPa-NR_CV4-22GSP4-31G4ZaPa-NR4ZaPa-NR_CV5ZaPa-NR5ZaPa-NR_CV5ZP5ZP-DKH6-31++G6-31++G*6-31++G**6-31++G**-J6-31+G6-31+G*6-31+G**6-31+G*-J6-31G6-31G(2df,p)6-31G(3df,3pd)6-31G*6-31G**6-31G** Polarization6-31G* Polarization6-31G*-Blaudeau6-31G*-Br6-31G-Blaudeau6-31G-J6-311++G6-311++G(2d,2p)6-311++G(3df,3pd)6-311++G*6-311++G**6-311++G**-J6-311+G6-311+G(2d,p)6-311+G*6-311+G**6-311+G*-J6-311G6-311G(2df,2pd)6-311G*6-311G**6-311G** Polarization6-311G* Polarization6-311G-J6ZaPa-NR6ZP6ZP-DKH7ZaPa-NRA5ZPADZPAhlrichs Coulomb FittingAhlrichs PolarizationAhlrichs pVDZAhlrichs TZVAhlrichs VDZAhlrichs VTZANO-RCCANO-VT-DZANO-VT-QZANO-VT-TZapr-cc-pV(Q+d)ZAQZPATZPaug-cc-pCV(T+d)Zaug-cc-pCV5Zaug-cc-pCV5Z-uncontractedaug-cc-pCVDZaug-cc-pCVDZ-DKaug-cc-pCVDZ-uncontractedaug-cc-pCVQZaug-cc-pCVQZ-DKaug-cc-pCVQZ-uncontractedaug-cc-pCVTZaug-cc-pCVTZ-DKaug-cc-pCVTZ-mergedaug-cc-pCVTZ-uncontractedaug-cc-pV(5+d)Zaug-cc-pV(5+d)Z Diffuseaug-cc-pV(6+d)Zaug-cc-pV(6+d)Z Diffuseaug-cc-pV(7+d)Zaug-cc-pV(D+d)Zaug-cc-pV(D+d)Z Diffuseaug-cc-pV(Q+d)Zaug-cc-pV(Q+d)Z Diffuseaug-cc-pV(Q+d)Z-uncontractedaug-cc-pV(T+d)Zaug-cc-pV(T+d)Z Diffuseaug-cc-pV(T+d)Z-uncontractedaug-cc-pV5Zaug-cc-pV5Z Diffuseaug-cc-pV5Z Diffuse-mergedaug-cc-pV5Z-DKaug-cc-pV5Z-DK Diffuseaug-cc-pV5Z-mergedaug-cc-pV5Z-NRaug-cc-pV5Z-NR Diffuseaug-cc-pV5Z-NR MP2 Fittingaug-cc-pV5Z-PPaug-cc-pV5Z-PP Diffuseaug-cc-pV5Z-PP MP2 Fittingaug-cc-pV5Z-PP-newaug-cc-pV5Z-PP-RI Diffuseaug-cc-pV5Z-PP_OPTRIaug-cc-pV5Z-RI diffuseaug-cc-pV5Z-uncontractedaug-cc-pV5Z_OPTRIaug-cc-pV6Zaug-cc-pV6Z Diffuseaug-cc-pV6Z Diffuse-mergedaug-cc-pV6Z-mergedaug-cc-pV6Z-RI diffuseaug-cc-pV7Zaug-cc-pVDZaug-cc-pVDZ Diffuseaug-cc-pVDZ Diffuse-mergedaug-cc-pVDZ-DKaug-cc-pVDZ-DK Diffuseaug-cc-pVDZ-JKFITaug-cc-pVDZ-mergedaug-cc-pVDZ-PPaug-cc-pVDZ-PP Diffuseaug-cc-pVDZ-PP MP2 Fittingaug-cc-pVDZ-PP-newaug-cc-pVDZ-PP-new-ecpaug-cc-pVDZ-PP-RI Diffuseaug-cc-pVDZ-PP_OPTRIaug-cc-pVDZ-RI diffuseaug-cc-pVDZ-uncontractedaug-cc-pVDZ_OPTRIaug-cc-pVQZaug-cc-pVQZ Diffuseaug-cc-pVQZ Diffuse-mergedaug-cc-pVQZ-DKaug-cc-pVQZ-DK Diffuseaug-cc-pVQZ-mergedaug-cc-pVQZ-NRaug-cc-pVQZ-NR Diffuseaug-cc-pVQZ-NR MP2 Fittingaug-cc-pVQZ-PPaug-cc-pVQZ-PP Diffuseaug-cc-pVQZ-PP MP2 Fittingaug-cc-pVQZ-PP-newaug-cc-pVQZ-PP-RI Diffuseaug-cc-pVQZ-PP_OPTRIaug-cc-pVQZ-RI diffuseaug-cc-pVQZ-uncontractedaug-cc-pVQZ-uncontracted-mergedaug-cc-pVQZ_OPTRIaug-cc-pVTZaug-cc-pVTZ Diffuseaug-cc-pVTZ Diffuse-mergedaug-cc-pVTZ MP2 Fittingaug-cc-pVTZ-DKaug-cc-pVTZ-DK Diffuseaug-cc-pVTZ-Jaug-cc-pVTZ-JKFITaug-cc-pVTZ-mergedaug-cc-pVTZ-NRaug-cc-pVTZ-NR Diffuseaug-cc-pVTZ-NR MP2 Fittingaug-cc-pVTZ-PPaug-cc-pVTZ-PP Diffuseaug-cc-pVTZ-PP MP2 Fittingaug-cc-pVTZ-PP-newaug-cc-pVTZ-PP-RI Diffuseaug-cc-pVTZ-PP_OPTRIaug-cc-pVTZ-RI diffuseaug-cc-pVTZ-uncontractedaug-cc-pVTZ-uncontracted-mergedaug-cc-pVTZ_OPTRIaug-cc-pwCV5Zaug-cc-pwCV5Z-DKaug-cc-pwCV5Z-NRaug-cc-pwCV5Z-PP MP2 Fittingaug-cc-pwCV5Z-PP_OPTRIaug-cc-pwCVDZaug-cc-pwCVDZ-PP MP2 Fittingaug-cc-pwCVDZ-PP_OPTRIaug-cc-pwCVQZaug-cc-pwCVQZ-DKaug-cc-pwCVQZ-NRaug-cc-pwCVQZ-PP MP2 Fittingaug-cc-pwCVQZ-PP_OPTRIaug-cc-pwCVTZaug-cc-pwCVTZ-DKaug-cc-pwCVTZ-NRaug-cc-pwCVTZ-NR MP2 Fittingaug-cc-pwCVTZ-PP MP2 Fittingaug-cc-pwCVTZ-PP_OPTRIaug-mcc-pV5Zaug-mcc-pV6Zaug-mcc-pV7Zaug-mcc-pV8Zaug-mcc-pVQZaug-mcc-pVTZaug-pc-0aug-pc-1aug-pc-1+3daug-pc-2aug-pc-2+2daug-pc-3aug-pc-3+daug-pc-4aug-pcJ-0aug-pcJ-0_2006aug-pcJ-1aug-pcJ-1_2006aug-pcJ-2aug-pcJ-2_2006aug-pcJ-3aug-pcJ-3_2006aug-pcJ-4aug-pcJ-4_2006aug-pcS-0aug-pcS-1aug-pcS-2aug-pcS-3aug-pcS-4aug-pcseg-0aug-pcseg-1aug-pcseg-2aug-pcseg-3aug-pcseg-4aug-pcSseg-0aug-pcSseg-1aug-pcSseg-2aug-pcSseg-3aug-pcSseg-4aug-pV7Zaug-pV7Z DiffuseB2 basis set for ZnBauschlicher ANOBinning Curtiss SVBinning Curtiss SVPBinning Curtiss VTZBinning Curtiss VTZPBinning-Curtiss (1d) PolarizationBinning-Curtiss (df) PolarizationBlaudeau Polarizationcc-pCV5Zcc-pCV5Z-uncontractedcc-pCV6Zcc-pCV6Z(old)cc-pCV6Z (2nd row)cc-pCV6Z (old)cc-pCVDZcc-pCVDZ(old)cc-pCVDZ-F12cc-pCVDZ-F12 MP2 Fittingcc-pCVDZ-F12-uncontractedcc-pCVDZ-F12_OPTRIcc-pCVDZ-uncontractedcc-pCVQZcc-pCVQZ(old)cc-pCVQZ-F12cc-pCVQZ-F12 MP2 Fittingcc-pCVQZ-F12_OPTRIcc-pCVQZ-uncontractedcc-pCVTZcc-pCVTZ(old)cc-pCVTZ-F12cc-pCVTZ-F12 MP2 Fittingcc-pCVTZ-F12-uncontractedcc-pCVTZ-F12_OPTRIcc-pCVTZ-uncontractedcc-pV(5+d)Zcc-pV(5+d)Z-RIcc-pV(6+d)Zcc-pV(6+d)Z-RIcc-pV(D+d)Zcc-pV(D+d)Z-RIcc-pV(Q+d)Zcc-pV(Q+d)Z-RIcc-pV(Q+d)Z-uncontractedcc-pV(T+d)Zcc-pV(T+d)Z+cc-pV(T+d)Z-DKcc-pV(T+d)Z-RIcc-pV(T+d)Z-uncontractedcc-pV5Zcc-pV5Z(fi sf fw)cc-pV5Z(fi sf lc)cc-pV5Z(fi sf sc)cc-pV5Z(pt sf fw)cc-pV5Z(pt sf lc)cc-pV5Z(pt sf sc)cc-pV5Z-DKcc-pV5Z-mergedcc-pV5Z-NRcc-pV5Z-NR MP2 Fittingcc-pV5Z-PPcc-pV5Z-PP MP2 Fittingcc-pV5Z-PP-RIcc-pV5Z-RIcc-pV5Z-RI-mergedcc-pV5Z-uncontractedcc-pV6Zcc-pV6Z-mergedcc-pV6Z-RIcc-pV6Z-RI-mergedcc-pV8Zcc-pV9Zcc-pVDZcc-pVDZ(fi sf fw)cc-pVDZ(fi sf lc)cc-pVDZ(fi sf sc)cc-pVDZ(pt sf fw)cc-pVDZ(pt sf lc)cc-pVDZ(pt sf sc)cc-pVDZ(seg-opt)cc-pVDZ-DKcc-pVDZ-DK3cc-pVDZ-F12cc-pVDZ-F12 MP2 Fittingcc-pVDZ-F12-uncontractedcc-pVDZ-F12_OPTRIcc-pVDZ-fit2-1cc-pVDZ-JKFITcc-pVDZ-mergedcc-pVDZ-PPcc-pVDZ-PP MP2 Fittingcc-pVDZ-PP-ecpcc-pVDZ-PP-RIcc-pVDZ-RIcc-pVDZ-RI-mergedcc-pVDZ-uncontractedcc-pVQZcc-pVQZ(fi sf fw)cc-pVQZ(fi sf lc)cc-pVQZ(fi sf sc)cc-pVQZ(pt sf fw)cc-pVQZ(pt sf lc)cc-pVQZ(pt sf sc)cc-pVQZ(seg-opt)cc-pVQZ-DKcc-pVQZ-DK3cc-pVQZ-F12cc-pVQZ-F12 MP2 Fittingcc-pVQZ-F12_OPTRIcc-pVQZ-mergedcc-pVQZ-NRcc-pVQZ-NR MP2 Fittingcc-pVQZ-PPcc-pVQZ-PP MP2 Fittingcc-pVQZ-PP-RIcc-pVQZ-RIcc-pVQZ-RI-mergedcc-pVQZ-uncontractedcc-pVQZ-uncontracted-mergedcc-pVTZcc-pVTZ(fi sf fw)cc-pVTZ(fi sf lc)cc-pVTZ(fi sf sc)cc-pVTZ(pt sf fw)cc-pVTZ(pt sf lc)cc-pVTZ(pt sf sc)cc-pVTZ(seg-opt)cc-pVTZ MP2 Fittingcc-pVTZ-DKcc-pVTZ-DK3cc-pVTZ-DK-mergedcc-pVTZ-F12cc-pVTZ-F12 MP2 Fittingcc-pVTZ-F12-uncontractedcc-pVTZ-F12_OPTRIcc-pVTZ-fit2-1cc-pVTZ-JKFITcc-pVTZ-mergedcc-pVTZ-MINAOcc-pVTZ-MINAO-EXTVALcc-pVTZ-NRcc-pVTZ-PPcc-pVTZ-PP MP2 Fittingcc-pVTZ-PP-RIcc-pVTZ-RIcc-pVTZ-RI-mergedcc-pVTZ-uncontractedcc-pVTZ-uncontracted-mergedcc-pwCV5Zcc-pwCV5Z Core Setcc-pwCV5Z Tightcc-pwCV5Z-DKcc-pwCV5Z-NRcc-pwCV5Z-PPcc-pwCV5Z-PP MP2 Fittingcc-pwCV5Z-RIcc-pwCV5Z-RI tightcc-pwCVDZcc-pwCVDZ Tightcc-pwCVDZ-DK3cc-pwCVDZ-PPcc-pwCVDZ-PP MP2 Fittingcc-pwCVDZ-RIcc-pwCVDZ-RI tightcc-pwCVQZcc-pwCVQZ Tightcc-pwCVQZ-DKcc-pwCVQZ-DK3cc-pwCVQZ-NRcc-pwCVQZ-PPcc-pwCVQZ-PP MP2 Fittingcc-pwCVQZ-RIcc-pwCVQZ-RI tightcc-pwCVTZcc-pwCVTZ Tightcc-pwCVTZ-DKcc-pwCVTZ-DK3cc-pwCVTZ-NRcc-pwCVTZ-NR MP2 Fittingcc-pwCVTZ-PPcc-pwCVTZ-PP MP2 Fittingcc-pwCVTZ-RIcc-pwCVTZ-RI tightccemd-2ccemd-3ccJ-pV5ZccJ-pVDZccJ-pVQZccJ-pVTZChipman DZP + Diffusecoemd-2coemd-3coemd-4coemd-refCologne DKH2Core valence Functions (cc-pCV5Z)Core valence Functions (cc-pCV6Z(old))Core valence Functions (cc-pCV6Z)Core valence Functions (cc-pCVDZ(old))Core valence Functions (cc-pCVDZ)Core valence Functions (cc-pCVQZ(old))Core valence Functions (cc-pCVQZ)Core valence Functions (cc-pCVTZ(old))Core valence Functions (cc-pCVTZ)CRENBL ECPCRENBS ECPCVTZd-aug-cc-pV5Zd-aug-cc-pV5Z Diffused-aug-cc-pV6Zd-aug-cc-pV6Z Diffused-aug-cc-pVDZd-aug-cc-pVDZ Diffused-aug-cc-pVQZd-aug-cc-pVQZ Diffused-aug-cc-pVTZd-aug-cc-pVTZ DiffuseDeePHF12DeePHF24DeePHF30DeePHF32Def2-ECPDef2-QZVPDef2-QZVP-JFITDef2-QZVP-JKFITDef2-QZVP-RIDef2-QZVPDDef2-QZVPPDef2-QZVPPDDef2-SV(P)Def2-SVPDef2-SVP-JFITDef2-SVP-JKFITDef2-SVP-RIDef2-SVPDDef2-TZVPDef2-TZVP-JFITDef2-TZVP-JKFITDef2-TZVP-RIDef2-TZVPDDef2-TZVPPDef2-TZVPPDdef2-universal-JFITdef2-universal-JKFITDeMon Coulomb FittingDGauss A1 DFT Coulomb FittingDGauss A1 DFT Exchange FittingDGauss A2 DFT Coulomb FittingDGauss A2 DFT Exchange Fittingdhf-ECPdhf-QZVPdhf-QZVPPdhf-SV(P)dhf-SVPdhf-TZVPdhf-TZVPPDHMS PolarizationDunning-Hay DiffuseDunning-Hay Double RydbergDunning-Hay RydbergDZ (Dunning)DZ + Double Rydberg (Dunning-Hay)DZ + Rydberg (Dunning)DZPDZP (Dunning)DZP + Diffuse (Dunning)DZP + Rydberg (Dunning)DZP-DKHDZQDZQ-ecpDZVP (DFT Orbital)DZVP2 (DFT Orbital)Feller Misc. CVDZFeller Misc. CVQZFeller Misc. CVTZG3LargeXPG3MP2largeG3MP2LargeXPGAMESS PVTZGAMESS VTZGFN0-xTBGFN0-xTB (Normalized)GFN2-xTBGFN2-xTB (Normalized)GFN-xTBGFN-xTB (Normalized)GFN-xTB-MINAOGlendening PolarizationHAY WADT (N-1) ECPHay-Wadt MB (n+1) ECPHay-Wadt VDZ (n+1) ECPheavy-aug-cc-pV5Zheavy-aug-cc-pV5Z-DKheavy-aug-cc-pV5Z-mergedheavy-aug-cc-pV5Z-uncontractedheavy-aug-cc-pVDZheavy-aug-cc-pVDZ-DKheavy-aug-cc-pVDZ-JKFITheavy-aug-cc-pVDZ-mergedheavy-aug-cc-pVDZ-uncontractedheavy-aug-cc-pVQZheavy-aug-cc-pVQZ-DKheavy-aug-cc-pVQZ-mergedheavy-aug-cc-pVQZ-uncontractedheavy-aug-cc-pVQZ-uncontracted-mergedheavy-aug-cc-pVTZheavy-aug-cc-pVTZ-DKheavy-aug-cc-pVTZ-JKFITheavy-aug-cc-pVTZ-mergedheavy-aug-cc-pVTZ-uncontractedheavy-aug-cc-pVTZ-uncontracted-mergedheavy-aug-pc-3heavy-aug-pc-3+dheavy-aug-pc-4heavy-aug-pcJ-0heavy-aug-pcJ-0_2006heavy-aug-pcJ-1heavy-aug-pcJ-1_2006heavy-aug-pcJ-2heavy-aug-pcJ-2_2006heavy-aug-pcJ-3heavy-aug-pcJ-3_2006heavy-aug-pcJ-4heavy-aug-pcJ-4_2006heavy-aug-pcS-0heavy-aug-pcS-1heavy-aug-pcS-2heavy-aug-pcS-3heavy-aug-pcS-4heavy-aug-pcseg-0heavy-aug-pcseg-1heavy-aug-pcseg-2heavy-aug-pcseg-3heavy-aug-pcseg-4heavy-aug-pcSseg-0heavy-aug-pcSseg-1heavy-aug-pcSseg-2heavy-aug-pcSseg-3heavy-aug-pcSseg-4heavy-aug-pV7ZHONDO7 PolarizationHuzinaga PolarizationIGLO-IIIGLO-IIIjul-cc-pV(D+d)Zjul-cc-pV(Q+d)Zjul-cc-pV(T+d)Zjun-cc-pV(D+d)Zjun-cc-pV(Q+d)Zjun-cc-pV(T+d)ZKaufmann RydbergLanl2-[5s4p4d2f]Lanl2-[6s4p4d2f]Lanl2-[10s8p7d3f2g]Lanl2DZ+1d1fLanl2DZ+2s2p2d2fLANL2DZ ECPLANL2DZdp ECPLANL2DZdp ECP PolarizationLANL2TZLANL2TZ(f)LANL2TZ+LANL08LANL08(f)LANL08+LANL08dm6-31Gm6-31G*maug-cc-pV(D+d)Zmaug-cc-pV(Q+d)Zmaug-cc-pV(T+d)Zmaug-cc-pVDZmaug-cc-pVDZ-mergedmaug-cc-pVQZmaug-cc-pVQZ-mergedmaug-cc-pVTZmaug-cc-pVTZ-mergedmay-cc-pV(Q+d)Zmay-cc-pV(T+d)ZMcLean Chandler VTZMG3SMIDI!MIDI (Huzinaga)MINI (Huzinaga)MINI (Scaled)MINIs-BSIP1modified LANL2DZmTZVPmTZVP-JFITNASA Ames ANONASA Ames ANO2NASA Ames cc-pCV5ZNASA Ames cc-pCVQZNASA Ames cc-pCVTZNASA Ames cc-pV5ZNASA Ames cc-pVQZNASA Ames cc-pVTZNLO-VNMR-DKH (TZ2P)O-ANOLOrbNet16Partridge Uncontracted 1Partridge Uncontracted 2Partridge Uncontracted 3Partridge Uncontracted 4pc-0pc-1pc-2pc-3pc-4pcemd-2pcemd-3pcemd-4pcJ-0pcJ-0_2006pcJ-1pcJ-1_2006pcJ-2pcJ-2_2006pcJ-3pcJ-3_2006pcJ-4pcJ-4_2006pcS-0pcS-1pcS-2pcS-3pcS-4pcseg-0pcseg-1pcseg-2pcseg-3pcseg-4pcSseg-0pcSseg-1pcSseg-2pcSseg-3pcSseg-4Pople (2d,2p) PolarizationPople (2df,2pd) PolarizationPople (3df,3pd) PolarizationPople-style DiffusepSBKJCPt - mDZPpV6ZpV7ZQZPQZP-DKHRoos Augmented Double Zeta ANORoos Augmented Triple Zeta ANOs3-21Gs3-21G*s6-31Gs6-31G*Sadlej+Sadlej pVTZSARC2-QZV-DKHSARC2-QZV-DKH JKSARC2-QZV-ZORASARC2-QZV-ZORA JKSARC2-QZVP-DKHSARC2-QZVP-DKH JKSARC2-QZVP-ZORASARC2-QZVP-ZORA JKSARC-DKHSARC-ZORASBKJC ECPSBKJC Polarized (p,2d) - LFKSBKJC VDZ ECPSDB RLC ECPSDB-aug-cc-pVQZSDB-aug-cc-pVQZ DiffuseSDB-aug-cc-pVTZSDB-aug-cc-pVTZ DiffuseSDB-cc-pVQZSDB-cc-pVTZSTO-2GSTO-3GSTO-3G*STO-3G* PolarizationSTO-6GStuttgart RLC ECPStuttgart RSC ANO ECPStuttgart RSC ECPStuttgart RSC Segmented ECPStuttgart RSC 1997 ECPStuttgart-Koeln MCDHF RSC ECPSV (Dunning-Hay)SV + Double Rydberg (Dunning-Hay)SV + Rydberg (Dunning-Hay)SVP (Dunning-Hay)SVP + Diffuse (Dunning-Hay)SVP + Diffuse + RydbergSVP + Rydberg (Dunning-Hay)test+test-TZ (Dunning)TZPTZP-DKHTZVP (DFT Orbital)U500UGBSun-ccemd-refun-pcemd-refWachters+fWeigend Coulomb FittingWTBSx2c-coulomb-fittingx2c-SV(P)allx2c-SV(P)all-2cx2c-SVPallx2c-SVPall-2cx2c-TZVPallx2c-TZVPall-2cx2c-TZVPPallx2c-TZVPPall-2c