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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-NR
  • 2ZaPa-NR_CV
  • 3-21++G
  • 3-21++G*
  • 3-21G
  • 3-21G*
  • 3-21G* Polarization
  • 3-21GSP
  • 3ZaPa-NR
  • 3ZaPa-NR_CV
  • 4-22GSP
  • 4-31G
  • 4ZaPa-NR
  • 4ZaPa-NR_CV
  • 5ZaPa-NR
  • 5ZaPa-NR_CV
  • 5ZP
  • 5ZP-DKH
  • 6-31++G
  • 6-31++G*
  • 6-31++G**
  • 6-31++G**-J
  • 6-31+G
  • 6-31+G*
  • 6-31+G**
  • 6-31+G*-J
  • 6-31G
  • 6-31G(2df,p)
  • 6-31G(3df,3pd)
  • 6-31G*
  • 6-31G**
  • 6-31G** Polarization
  • 6-31G* Polarization
  • 6-31G*-Blaudeau
  • 6-31G*-Br
  • 6-31G-Blaudeau
  • 6-31G-J
  • 6-311++G
  • 6-311++G(2d,2p)
  • 6-311++G(3df,3pd)
  • 6-311++G*
  • 6-311++G**
  • 6-311++G**-J
  • 6-311+G
  • 6-311+G(2d,p)
  • 6-311+G*
  • 6-311+G**
  • 6-311+G*-J
  • 6-311G
  • 6-311G(2df,2pd)
  • 6-311G*
  • 6-311G**
  • 6-311G** Polarization
  • 6-311G* Polarization
  • 6-311G-J
  • 6ZaPa-NR
  • 6ZP
  • 6ZP-DKH
  • 7ZaPa-NR
  • A5ZP
  • ADZP
  • Ahlrichs Coulomb Fitting
  • Ahlrichs Polarization
  • Ahlrichs pVDZ
  • Ahlrichs TZV
  • Ahlrichs VDZ
  • Ahlrichs VTZ
  • ANO-RCC
  • ANO-VT-DZ
  • ANO-VT-QZ
  • ANO-VT-TZ
  • apr-cc-pV(Q+d)Z
  • AQZP
  • ATZP
  • aug-cc-pCV(T+d)Z
  • aug-cc-pCV5Z
  • aug-cc-pCV5Z-uncontracted
  • aug-cc-pCVDZ
  • aug-cc-pCVDZ-DK
  • aug-cc-pCVDZ-uncontracted
  • aug-cc-pCVQZ
  • aug-cc-pCVQZ-DK
  • aug-cc-pCVQZ-uncontracted
  • aug-cc-pCVTZ
  • aug-cc-pCVTZ-DK
  • aug-cc-pCVTZ-merged
  • aug-cc-pCVTZ-uncontracted
  • aug-cc-pV(5+d)Z
  • aug-cc-pV(5+d)Z Diffuse
  • aug-cc-pV(6+d)Z
  • aug-cc-pV(6+d)Z Diffuse
  • aug-cc-pV(7+d)Z
  • aug-cc-pV(D+d)Z
  • aug-cc-pV(D+d)Z Diffuse
  • aug-cc-pV(Q+d)Z
  • aug-cc-pV(Q+d)Z Diffuse
  • aug-cc-pV(Q+d)Z-uncontracted
  • aug-cc-pV(T+d)Z
  • aug-cc-pV(T+d)Z Diffuse
  • aug-cc-pV(T+d)Z-uncontracted
  • aug-cc-pV5Z
  • aug-cc-pV5Z Diffuse
  • aug-cc-pV5Z Diffuse-merged
  • aug-cc-pV5Z-DK
  • aug-cc-pV5Z-DK Diffuse
  • aug-cc-pV5Z-merged
  • aug-cc-pV5Z-NR
  • aug-cc-pV5Z-NR Diffuse
  • aug-cc-pV5Z-NR MP2 Fitting
  • aug-cc-pV5Z-PP
  • aug-cc-pV5Z-PP Diffuse
  • aug-cc-pV5Z-PP MP2 Fitting
  • aug-cc-pV5Z-PP-new
  • aug-cc-pV5Z-PP-RI Diffuse
  • aug-cc-pV5Z-PP_OPTRI
  • aug-cc-pV5Z-RI diffuse
  • aug-cc-pV5Z-uncontracted
  • aug-cc-pV5Z_OPTRI
  • aug-cc-pV6Z
  • aug-cc-pV6Z Diffuse
  • aug-cc-pV6Z Diffuse-merged
  • aug-cc-pV6Z-merged
  • aug-cc-pV6Z-RI diffuse
  • aug-cc-pV7Z
  • aug-cc-pVDZ
  • aug-cc-pVDZ Diffuse
  • aug-cc-pVDZ Diffuse-merged
  • aug-cc-pVDZ-DK
  • aug-cc-pVDZ-DK Diffuse
  • aug-cc-pVDZ-JKFIT
  • aug-cc-pVDZ-merged
  • aug-cc-pVDZ-PP
  • aug-cc-pVDZ-PP Diffuse
  • aug-cc-pVDZ-PP MP2 Fitting
  • aug-cc-pVDZ-PP-new
  • aug-cc-pVDZ-PP-new-ecp
  • aug-cc-pVDZ-PP-RI Diffuse
  • aug-cc-pVDZ-PP_OPTRI
  • aug-cc-pVDZ-RI diffuse
  • aug-cc-pVDZ-uncontracted
  • aug-cc-pVDZ_OPTRI
  • aug-cc-pVQZ
  • aug-cc-pVQZ Diffuse
  • aug-cc-pVQZ Diffuse-merged
  • aug-cc-pVQZ-DK
  • aug-cc-pVQZ-DK Diffuse
  • aug-cc-pVQZ-merged
  • aug-cc-pVQZ-NR
  • aug-cc-pVQZ-NR Diffuse
  • aug-cc-pVQZ-NR MP2 Fitting
  • aug-cc-pVQZ-PP
  • aug-cc-pVQZ-PP Diffuse
  • aug-cc-pVQZ-PP MP2 Fitting
  • aug-cc-pVQZ-PP-new
  • aug-cc-pVQZ-PP-RI Diffuse
  • aug-cc-pVQZ-PP_OPTRI
  • aug-cc-pVQZ-RI diffuse
  • aug-cc-pVQZ-uncontracted
  • aug-cc-pVQZ-uncontracted-merged
  • aug-cc-pVQZ_OPTRI
  • aug-cc-pVTZ
  • aug-cc-pVTZ Diffuse
  • aug-cc-pVTZ Diffuse-merged
  • aug-cc-pVTZ MP2 Fitting
  • aug-cc-pVTZ-DK
  • aug-cc-pVTZ-DK Diffuse
  • aug-cc-pVTZ-J
  • aug-cc-pVTZ-JKFIT
  • aug-cc-pVTZ-merged
  • aug-cc-pVTZ-NR
  • aug-cc-pVTZ-NR Diffuse
  • aug-cc-pVTZ-NR MP2 Fitting
  • aug-cc-pVTZ-PP
  • aug-cc-pVTZ-PP Diffuse
  • aug-cc-pVTZ-PP MP2 Fitting
  • aug-cc-pVTZ-PP-new
  • aug-cc-pVTZ-PP-RI Diffuse
  • aug-cc-pVTZ-PP_OPTRI
  • aug-cc-pVTZ-RI diffuse
  • aug-cc-pVTZ-uncontracted
  • aug-cc-pVTZ-uncontracted-merged
  • aug-cc-pVTZ_OPTRI
  • aug-cc-pwCV5Z
  • aug-cc-pwCV5Z-DK
  • aug-cc-pwCV5Z-NR
  • aug-cc-pwCV5Z-PP MP2 Fitting
  • aug-cc-pwCV5Z-PP_OPTRI
  • aug-cc-pwCVDZ
  • aug-cc-pwCVDZ-PP MP2 Fitting
  • aug-cc-pwCVDZ-PP_OPTRI
  • aug-cc-pwCVQZ
  • aug-cc-pwCVQZ-DK
  • aug-cc-pwCVQZ-NR
  • aug-cc-pwCVQZ-PP MP2 Fitting
  • aug-cc-pwCVQZ-PP_OPTRI
  • aug-cc-pwCVTZ
  • aug-cc-pwCVTZ-DK
  • aug-cc-pwCVTZ-NR
  • aug-cc-pwCVTZ-NR MP2 Fitting
  • aug-cc-pwCVTZ-PP MP2 Fitting
  • aug-cc-pwCVTZ-PP_OPTRI
  • aug-mcc-pV5Z
  • aug-mcc-pV6Z
  • aug-mcc-pV7Z
  • aug-mcc-pV8Z
  • aug-mcc-pVQZ
  • aug-mcc-pVTZ
  • aug-pc-0
  • aug-pc-1
  • aug-pc-1+3d
  • aug-pc-2
  • aug-pc-2+2d
  • aug-pc-3
  • aug-pc-3+d
  • aug-pc-4
  • aug-pcJ-0
  • aug-pcJ-0_2006
  • aug-pcJ-1
  • aug-pcJ-1_2006
  • aug-pcJ-2
  • aug-pcJ-2_2006
  • aug-pcJ-3
  • aug-pcJ-3_2006
  • aug-pcJ-4
  • aug-pcJ-4_2006
  • aug-pcS-0
  • aug-pcS-1
  • aug-pcS-2
  • aug-pcS-3
  • aug-pcS-4
  • aug-pcseg-0
  • aug-pcseg-1
  • aug-pcseg-2
  • aug-pcseg-3
  • aug-pcseg-4
  • aug-pcSseg-0
  • aug-pcSseg-1
  • aug-pcSseg-2
  • aug-pcSseg-3
  • aug-pcSseg-4
  • aug-pV7Z
  • aug-pV7Z Diffuse
  • B2 basis set for Zn
  • Bauschlicher ANO
  • Binning Curtiss SV
  • Binning Curtiss SVP
  • Binning Curtiss VTZ
  • Binning Curtiss VTZP
  • Binning-Curtiss (1d) Polarization
  • Binning-Curtiss (df) Polarization
  • Blaudeau Polarization
  • cc-pCV5Z
  • cc-pCV5Z-uncontracted
  • cc-pCV6Z
  • cc-pCV6Z(old)
  • cc-pCV6Z (2nd row)
  • cc-pCV6Z (old)
  • cc-pCVDZ
  • cc-pCVDZ(old)
  • cc-pCVDZ-F12
  • cc-pCVDZ-F12 MP2 Fitting
  • cc-pCVDZ-F12-uncontracted
  • cc-pCVDZ-F12_OPTRI
  • cc-pCVDZ-uncontracted
  • cc-pCVQZ
  • cc-pCVQZ(old)
  • cc-pCVQZ-F12
  • cc-pCVQZ-F12 MP2 Fitting
  • cc-pCVQZ-F12_OPTRI
  • cc-pCVQZ-uncontracted
  • cc-pCVTZ
  • cc-pCVTZ(old)
  • cc-pCVTZ-F12
  • cc-pCVTZ-F12 MP2 Fitting
  • cc-pCVTZ-F12-uncontracted
  • cc-pCVTZ-F12_OPTRI
  • cc-pCVTZ-uncontracted
  • cc-pV(5+d)Z
  • cc-pV(5+d)Z-RI
  • cc-pV(6+d)Z
  • cc-pV(6+d)Z-RI
  • cc-pV(D+d)Z
  • cc-pV(D+d)Z-RI
  • cc-pV(Q+d)Z
  • cc-pV(Q+d)Z-RI
  • cc-pV(Q+d)Z-uncontracted
  • cc-pV(T+d)Z
  • cc-pV(T+d)Z+
  • cc-pV(T+d)Z-DK
  • cc-pV(T+d)Z-RI
  • cc-pV(T+d)Z-uncontracted
  • cc-pV5Z
  • cc-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-DK
  • cc-pV5Z-merged
  • cc-pV5Z-NR
  • cc-pV5Z-NR MP2 Fitting
  • cc-pV5Z-PP
  • cc-pV5Z-PP MP2 Fitting
  • cc-pV5Z-PP-RI
  • cc-pV5Z-RI
  • cc-pV5Z-RI-merged
  • cc-pV5Z-uncontracted
  • cc-pV6Z
  • cc-pV6Z-merged
  • cc-pV6Z-RI
  • cc-pV6Z-RI-merged
  • cc-pV8Z
  • cc-pV9Z
  • cc-pVDZ
  • cc-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-DK
  • cc-pVDZ-DK3
  • cc-pVDZ-F12
  • cc-pVDZ-F12 MP2 Fitting
  • cc-pVDZ-F12-uncontracted
  • cc-pVDZ-F12_OPTRI
  • cc-pVDZ-fit2-1
  • cc-pVDZ-JKFIT
  • cc-pVDZ-merged
  • cc-pVDZ-PP
  • cc-pVDZ-PP MP2 Fitting
  • cc-pVDZ-PP-ecp
  • cc-pVDZ-PP-RI
  • cc-pVDZ-RI
  • cc-pVDZ-RI-merged
  • cc-pVDZ-uncontracted
  • cc-pVQZ
  • cc-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-DK
  • cc-pVQZ-DK3
  • cc-pVQZ-F12
  • cc-pVQZ-F12 MP2 Fitting
  • cc-pVQZ-F12_OPTRI
  • cc-pVQZ-merged
  • cc-pVQZ-NR
  • cc-pVQZ-NR MP2 Fitting
  • cc-pVQZ-PP
  • cc-pVQZ-PP MP2 Fitting
  • cc-pVQZ-PP-RI
  • cc-pVQZ-RI
  • cc-pVQZ-RI-merged
  • cc-pVQZ-uncontracted
  • cc-pVQZ-uncontracted-merged
  • cc-pVTZ
  • cc-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 Fitting
  • cc-pVTZ-DK
  • cc-pVTZ-DK3
  • cc-pVTZ-DK-merged
  • cc-pVTZ-F12
  • cc-pVTZ-F12 MP2 Fitting
  • cc-pVTZ-F12-uncontracted
  • cc-pVTZ-F12_OPTRI
  • cc-pVTZ-fit2-1
  • cc-pVTZ-JKFIT
  • cc-pVTZ-merged
  • cc-pVTZ-MINAO
  • cc-pVTZ-MINAO-EXTVAL
  • cc-pVTZ-NR
  • cc-pVTZ-PP
  • cc-pVTZ-PP MP2 Fitting
  • cc-pVTZ-PP-RI
  • cc-pVTZ-RI
  • cc-pVTZ-RI-merged
  • cc-pVTZ-uncontracted
  • cc-pVTZ-uncontracted-merged
  • cc-pwCV5Z
  • cc-pwCV5Z Core Set
  • cc-pwCV5Z Tight
  • cc-pwCV5Z-DK
  • cc-pwCV5Z-NR
  • cc-pwCV5Z-PP
  • cc-pwCV5Z-PP MP2 Fitting
  • cc-pwCV5Z-RI
  • cc-pwCV5Z-RI tight
  • cc-pwCVDZ
  • cc-pwCVDZ Tight
  • cc-pwCVDZ-DK3
  • cc-pwCVDZ-PP
  • cc-pwCVDZ-PP MP2 Fitting
  • cc-pwCVDZ-RI
  • cc-pwCVDZ-RI tight
  • cc-pwCVQZ
  • cc-pwCVQZ Tight
  • cc-pwCVQZ-DK
  • cc-pwCVQZ-DK3
  • cc-pwCVQZ-NR
  • cc-pwCVQZ-PP
  • cc-pwCVQZ-PP MP2 Fitting
  • cc-pwCVQZ-RI
  • cc-pwCVQZ-RI tight
  • cc-pwCVTZ
  • cc-pwCVTZ Tight
  • cc-pwCVTZ-DK
  • cc-pwCVTZ-DK3
  • cc-pwCVTZ-NR
  • cc-pwCVTZ-NR MP2 Fitting
  • cc-pwCVTZ-PP
  • cc-pwCVTZ-PP MP2 Fitting
  • cc-pwCVTZ-RI
  • cc-pwCVTZ-RI tight
  • ccemd-2
  • ccemd-3
  • ccJ-pV5Z
  • ccJ-pVDZ
  • ccJ-pVQZ
  • ccJ-pVTZ
  • Chipman DZP + Diffuse
  • coemd-2
  • coemd-3
  • coemd-4
  • coemd-ref
  • Cologne DKH2
  • Core 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 ECP
  • CRENBS ECP
  • CVTZ
  • d-aug-cc-pV5Z
  • d-aug-cc-pV5Z Diffuse
  • d-aug-cc-pV6Z
  • d-aug-cc-pV6Z Diffuse
  • d-aug-cc-pVDZ
  • d-aug-cc-pVDZ Diffuse
  • d-aug-cc-pVQZ
  • d-aug-cc-pVQZ Diffuse
  • d-aug-cc-pVTZ
  • d-aug-cc-pVTZ Diffuse
  • DeePHF12
  • DeePHF24
  • DeePHF30
  • DeePHF32
  • Def2-ECP
  • Def2-QZVP
  • Def2-QZVP-JFIT
  • Def2-QZVP-JKFIT
  • Def2-QZVP-RI
  • Def2-QZVPD
  • Def2-QZVPP
  • Def2-QZVPPD
  • Def2-SV(P)
  • Def2-SVP
  • Def2-SVP-JFIT
  • Def2-SVP-JKFIT
  • Def2-SVP-RI
  • Def2-SVPD
  • Def2-TZVP
  • Def2-TZVP-JFIT
  • Def2-TZVP-JKFIT
  • Def2-TZVP-RI
  • Def2-TZVPD
  • Def2-TZVPP
  • Def2-TZVPPD
  • def2-universal-JFIT
  • def2-universal-JKFIT
  • DeMon Coulomb Fitting
  • DGauss A1 DFT Coulomb Fitting
  • DGauss A1 DFT Exchange Fitting
  • DGauss A2 DFT Coulomb Fitting
  • DGauss A2 DFT Exchange Fitting
  • dhf-ECP
  • dhf-QZVP
  • dhf-QZVPP
  • dhf-SV(P)
  • dhf-SVP
  • dhf-TZVP
  • dhf-TZVPP
  • DHMS Polarization
  • Dunning-Hay Diffuse
  • Dunning-Hay Double Rydberg
  • Dunning-Hay Rydberg
  • DZ (Dunning)
  • DZ + Double Rydberg (Dunning-Hay)
  • DZ + Rydberg (Dunning)
  • DZP
  • DZP (Dunning)
  • DZP + Diffuse (Dunning)
  • DZP + Rydberg (Dunning)
  • DZP-DKH
  • DZQ
  • DZQ-ecp
  • DZVP (DFT Orbital)
  • DZVP2 (DFT Orbital)
  • Feller Misc. CVDZ
  • Feller Misc. CVQZ
  • Feller Misc. CVTZ
  • G3LargeXP
  • G3MP2large
  • G3MP2LargeXP
  • GAMESS PVTZ
  • GAMESS VTZ
  • GFN0-xTB
  • GFN0-xTB (Normalized)
  • GFN2-xTB
  • GFN2-xTB (Normalized)
  • GFN-xTB
  • GFN-xTB (Normalized)
  • GFN-xTB-MINAO
  • Glendening Polarization
  • HAY WADT (N-1) ECP
  • Hay-Wadt MB (n+1) ECP
  • Hay-Wadt VDZ (n+1) ECP
  • heavy-aug-cc-pV5Z
  • heavy-aug-cc-pV5Z-DK
  • heavy-aug-cc-pV5Z-merged
  • heavy-aug-cc-pV5Z-uncontracted
  • heavy-aug-cc-pVDZ
  • heavy-aug-cc-pVDZ-DK
  • heavy-aug-cc-pVDZ-JKFIT
  • heavy-aug-cc-pVDZ-merged
  • heavy-aug-cc-pVDZ-uncontracted
  • heavy-aug-cc-pVQZ
  • heavy-aug-cc-pVQZ-DK
  • heavy-aug-cc-pVQZ-merged
  • heavy-aug-cc-pVQZ-uncontracted
  • heavy-aug-cc-pVQZ-uncontracted-merged
  • heavy-aug-cc-pVTZ
  • heavy-aug-cc-pVTZ-DK
  • heavy-aug-cc-pVTZ-JKFIT
  • heavy-aug-cc-pVTZ-merged
  • heavy-aug-cc-pVTZ-uncontracted
  • heavy-aug-cc-pVTZ-uncontracted-merged
  • heavy-aug-pc-3
  • heavy-aug-pc-3+d
  • heavy-aug-pc-4
  • heavy-aug-pcJ-0
  • heavy-aug-pcJ-0_2006
  • heavy-aug-pcJ-1
  • heavy-aug-pcJ-1_2006
  • heavy-aug-pcJ-2
  • heavy-aug-pcJ-2_2006
  • heavy-aug-pcJ-3
  • heavy-aug-pcJ-3_2006
  • heavy-aug-pcJ-4
  • heavy-aug-pcJ-4_2006
  • heavy-aug-pcS-0
  • heavy-aug-pcS-1
  • heavy-aug-pcS-2
  • heavy-aug-pcS-3
  • heavy-aug-pcS-4
  • heavy-aug-pcseg-0
  • heavy-aug-pcseg-1
  • heavy-aug-pcseg-2
  • heavy-aug-pcseg-3
  • heavy-aug-pcseg-4
  • heavy-aug-pcSseg-0
  • heavy-aug-pcSseg-1
  • heavy-aug-pcSseg-2
  • heavy-aug-pcSseg-3
  • heavy-aug-pcSseg-4
  • heavy-aug-pV7Z
  • HONDO7 Polarization
  • Huzinaga Polarization
  • IGLO-II
  • IGLO-III
  • jul-cc-pV(D+d)Z
  • jul-cc-pV(Q+d)Z
  • jul-cc-pV(T+d)Z
  • jun-cc-pV(D+d)Z
  • jun-cc-pV(Q+d)Z
  • jun-cc-pV(T+d)Z
  • Kaufmann Rydberg
  • Lanl2-[5s4p4d2f]
  • Lanl2-[6s4p4d2f]
  • Lanl2-[10s8p7d3f2g]
  • Lanl2DZ+1d1f
  • Lanl2DZ+2s2p2d2f
  • LANL2DZ ECP
  • LANL2DZdp ECP
  • LANL2DZdp ECP Polarization
  • LANL2TZ
  • LANL2TZ(f)
  • LANL2TZ+
  • LANL08
  • LANL08(f)
  • LANL08+
  • LANL08d
  • m6-31G
  • m6-31G*
  • maug-cc-pV(D+d)Z
  • maug-cc-pV(Q+d)Z
  • maug-cc-pV(T+d)Z
  • maug-cc-pVDZ
  • maug-cc-pVDZ-merged
  • maug-cc-pVQZ
  • maug-cc-pVQZ-merged
  • maug-cc-pVTZ
  • maug-cc-pVTZ-merged
  • may-cc-pV(Q+d)Z
  • may-cc-pV(T+d)Z
  • McLean Chandler VTZ
  • MG3S
  • MIDI!
  • MIDI (Huzinaga)
  • MINI (Huzinaga)
  • MINI (Scaled)
  • MINIs-BSIP1
  • modified LANL2DZ
  • mTZVP
  • mTZVP-JFIT
  • NASA Ames ANO
  • NASA Ames ANO2
  • NASA Ames cc-pCV5Z
  • NASA Ames cc-pCVQZ
  • NASA Ames cc-pCVTZ
  • NASA Ames cc-pV5Z
  • NASA Ames cc-pVQZ
  • NASA Ames cc-pVTZ
  • NLO-V
  • NMR-DKH (TZ2P)
  • O-ANOL
  • OrbNet16
  • Partridge Uncontracted 1
  • Partridge Uncontracted 2
  • Partridge Uncontracted 3
  • Partridge Uncontracted 4
  • pc-0
  • pc-1
  • pc-2
  • pc-3
  • pc-4
  • pcemd-2
  • pcemd-3
  • pcemd-4
  • pcJ-0
  • pcJ-0_2006
  • pcJ-1
  • pcJ-1_2006
  • pcJ-2
  • pcJ-2_2006
  • pcJ-3
  • pcJ-3_2006
  • pcJ-4
  • pcJ-4_2006
  • pcS-0
  • pcS-1
  • pcS-2
  • pcS-3
  • pcS-4
  • pcseg-0
  • pcseg-1
  • pcseg-2
  • pcseg-3
  • pcseg-4
  • pcSseg-0
  • pcSseg-1
  • pcSseg-2
  • pcSseg-3
  • pcSseg-4
  • Pople (2d,2p) Polarization
  • Pople (2df,2pd) Polarization
  • Pople (3df,3pd) Polarization
  • Pople-style Diffuse
  • pSBKJC
  • Pt - mDZP
  • pV6Z
  • pV7Z
  • QZP
  • QZP-DKH
  • Roos Augmented Double Zeta ANO
  • Roos Augmented Triple Zeta ANO
  • s3-21G
  • s3-21G*
  • s6-31G
  • s6-31G*
  • Sadlej+
  • Sadlej pVTZ
  • SARC2-QZV-DKH
  • SARC2-QZV-DKH JK
  • SARC2-QZV-ZORA
  • SARC2-QZV-ZORA JK
  • SARC2-QZVP-DKH
  • SARC2-QZVP-DKH JK
  • SARC2-QZVP-ZORA
  • SARC2-QZVP-ZORA JK
  • SARC-DKH
  • SARC-ZORA
  • SBKJC ECP
  • SBKJC Polarized (p,2d) - LFK
  • SBKJC VDZ ECP
  • SDB RLC ECP
  • SDB-aug-cc-pVQZ
  • SDB-aug-cc-pVQZ Diffuse
  • SDB-aug-cc-pVTZ
  • SDB-aug-cc-pVTZ Diffuse
  • SDB-cc-pVQZ
  • SDB-cc-pVTZ
  • STO-2G
  • STO-3G
  • STO-3G*
  • STO-3G* Polarization
  • STO-6G
  • Stuttgart RLC ECP
  • Stuttgart RSC ANO ECP
  • Stuttgart RSC ECP
  • Stuttgart RSC Segmented ECP
  • Stuttgart RSC 1997 ECP
  • Stuttgart-Koeln MCDHF RSC ECP
  • SV (Dunning-Hay)
  • SV + Double Rydberg (Dunning-Hay)
  • SV + Rydberg (Dunning-Hay)
  • SVP (Dunning-Hay)
  • SVP + Diffuse (Dunning-Hay)
  • SVP + Diffuse + Rydberg
  • SVP + Rydberg (Dunning-Hay)
  • test+
  • test-
  • TZ (Dunning)
  • TZP
  • TZP-DKH
  • TZVP (DFT Orbital)
  • U500
  • UGBS
  • un-ccemd-ref
  • un-pcemd-ref
  • Wachters+f
  • Weigend Coulomb Fitting
  • WTBS
  • x2c-coulomb-fitting
  • x2c-SV(P)all
  • x2c-SV(P)all-2c
  • x2c-SVPall
  • x2c-SVPall-2c
  • x2c-TZVPall
  • x2c-TZVPall-2c
  • x2c-TZVPPall
  • x2c-TZVPPall-2c