modified on 11 September 2014 at 15:02 ••• 3,482 views

Release66:AvailableBasisSets

From NWChem

Revision as of 15:02, 11 September 2014 by Silvia (Talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

Contents

Gaussian basis sets

  • 3-21++G: H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • 3-21++G*: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • 3-21G: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs
  • 3-21G*: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • 3-21GSP: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • 4-22GSP: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • 4-31G: H He Li Be B C N O F Ne P S Cl
  • 6-31++G: H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • 6-31++G*: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • 6-31++G**: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • 6-31+G*: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • 6-311++G(2d,2p): H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • 6-311++G(3df,3pd): H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • 6-311++G**: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • 6-311+G*: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • 6-311G: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr I
  • 6-311G(2df,2pd): H He Li Be B C N O F Ne K Ca
  • 6-311G*: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr I
  • 6-311G**: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr I
  • 6-31G: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • 6-31G-Blaudeau: K Ca
  • 6-31G(3df,3pd): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • 6-31G*: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • 6-31G*-Blaudeau: K Ca
  • 6-31G**: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • Ahlrichs pVDZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • Ahlrichs TZV: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • Ahlrichs VDZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • Ahlrichs VTZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • ANO-RCC: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm
  • apr-cc-pV(Q+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • aug-cc-pCV5Z: B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pCVDZ: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • aug-cc-pCVQZ: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • aug-cc-pCV(T+d)Z: Al Si P S Cl
  • aug-cc-pCVTZ: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • aug-cc-pV(5+d)Z: Al Si P S Cl Ar
  • aug-cc-pV5Z: H He B C N O F Ne Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pV(6+d)Z: Al Si P S Cl Ar
  • aug-cc-pV6Z: H He B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pV(D+d)Z: Al Si P S Cl Ar
  • aug-cc-pVDZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pV(Q+d)Z: Al Si P S Cl Ar
  • aug-cc-pVQZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pV(T+d)Z: Al Si P S Cl Ar
  • aug-cc-pVTZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pVTZ-J: H B C N O F Al Si P S Cl Sc Ti V Cr Mn Fe Co Ni Cu Zn Se
  • aug-cc-pwCV5Z: B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pwCV5Z-NR: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • aug-cc-pwCVDZ: B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pwCVQZ: B C N O F Ne Al Si P S Cl Ar Br
  • aug-cc-pwCVQZ-NR: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • aug-cc-pwCVTZ: B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pwCVTZ-NR: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • aug-mcc-pV5Z: H
  • aug-mcc-pV6Z: H
  • aug-mcc-pV7Z: H
  • aug-mcc-pV8Z: H
  • aug-mcc-pVQZ: H
  • aug-mcc-pVTZ: H
  • aug-pc-0: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr
  • aug-pc-1: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-pc-2: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-pc-3: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-pc-4: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-pcJ-0: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcJ-0_2006: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcJ-1: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcJ-1_2006: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcJ-2: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcJ-2_2006: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcJ-3: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcJ-3_2006: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcJ-4: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcJ-4_2006: H He B C N O F Ne Al Si P S Cl Ar
  • aug-pcS-0: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • aug-pcS-1: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • aug-pcS-2: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • aug-pcS-3: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • aug-pcS-4: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • aug-pV7Z: C N O F S
  • B2 basis set for Zn: Zn
  • Bauschlicher ANO: Sc Ti V Cr Mn Fe Co Ni Cu
  • Binning/Curtiss SV: Ga Ge As Se Br Kr
  • Binning/Curtiss SVP: Ga Ge As Se Br Kr
  • Binning/Curtiss VTZ: Ga Ge As Se Br Kr
  • Binning/Curtiss VTZP: Ga Ge As Se Br Kr
  • cc-pCV5Z: B C N O F Ne Na Mg Al Si P S Cl Ar Ca
  • cc-pCV6Z: B C N O F Ne Al Si P S Cl Ar
  • cc-pCV6Z(old): O
  • cc-pCVDZ: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca
  • cc-pCVDZ(old): Al Si P S Cl Ar
  • cc-pCVQZ: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca
  • cc-pCVQZ(old): Al Si P S Cl Ar
  • cc-pCVTZ: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca
  • cc-pCVTZ(old): Al Si P S Cl Ar
  • cc-pV(5+d)Z: Al Si P S Cl Ar
  • cc-pV5Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • cc-pV(6+d)Z: Al Si P S Cl Ar
  • cc-pV6Z: H He B C N O F Ne Al Si P S Cl Ar
  • cc-pV8Z: H Ne
  • cc-pV9Z: Ne
  • cc-pV(D+d)Z: Al Si P S Cl Ar
  • cc-pVDZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • cc-pVDZ(seg-opt): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pV(Q+d)Z: Al Si P S Cl Ar
  • cc-pVQZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • cc-pVQZ(seg-opt): H He C O
  • cc-pV(T+d)Z: Al Si P S Cl Ar
  • cc-pVTZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • cc-pVTZ(seg-opt): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pwCV5Z: B C N O F Ne Al Si P S Cl Ar
  • cc-pwCV5Z Core Set: B C N O F Ne Al Si P S Cl Ar
  • cc-pwCV5Z-NR: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • cc-pwCVDZ: B C N O F Ne Al Si P S Cl Ar
  • cc-pwCVQZ: B C N O F Ne Al Si P S Cl Ar Br
  • cc-pwCVQZ-NR: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • cc-pwCVTZ: B C N O F Ne Al Si P S Cl Ar
  • cc-pwCVTZ-NR: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • ccemd-2: He H Be Li Ne C N F B O Mg Na Ar P Cl Al Si S
  • ccemd-3: He H Be Li Ne C N F B O Mg Na Ar P Cl Al Si S
  • ccJ-pV5Z: H He B C N O F Ne
  • ccJ-pVDZ: H He B C N O F Ne
  • ccJ-pVQZ: H He B C N O F Ne
  • ccJ-pVTZ: H He B C N O F Ne
  • coemd-2: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • coemd-3: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • coemd-4: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • coemd-ref: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • CVTZ: Li Be Na Mg K Ca
  • d-aug-cc-pV5Z: H He B C N O F Ne
  • d-aug-cc-pV6Z: H B C N O
  • d-aug-cc-pVDZ: H He B C N O F Ne
  • d-aug-cc-pVQZ: H He B C N O F Ne
  • d-aug-cc-pVTZ: H He B C N O F Ne
  • Def2-QZVP: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Def2-QZVPD: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Def2-SVP: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Def2-SVPD: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Def2-TZVP: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Def2-TZVPD: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • dhf-QZVP: Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • dhf-SV(P): Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • dhf-TZVP: Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Dunning-Hay Double Rydberg: B C N O F Ne Al Si P S Cl Ar
  • Dunning-Hay Rydberg: B C N O F Ne Al Si P S Cl Ar
  • DZ + Double Rydberg (Dunning-Hay): B C N O F Ne Al Si P S Cl
  • DZ + Rydberg (Dunning): B C N O F Ne Al Si P S Cl
  • DZ (Dunning): H Li B C N O F Ne Al Si P S Cl
  • DZP + Rydberg (Dunning): B C N O F Ne Al Si P S Cl
  • DZP (Dunning): H Li B C N O F Ne Al Si P S Cl
  • DZQ: Y Zr Nb Mo Tc Ru Rh Pd Ag
  • DZVP2 (DFT Orbital): H He Li Be B C N O F Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • DZVP (DFT Orbital): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
  • Feller Misc. CVDZ: K
  • Feller Misc. CVQZ: K
  • Feller Misc. CVTZ: K
  • GAMESS PVTZ: H Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • GAMESS VTZ: H Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • IGLO-II: H B C N O F Al Si P S Cl
  • IGLO-III: H B C N O F Al Si P S Cl
  • jul-cc-pV(D+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • jul-cc-pV(Q+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • jul-cc-pV(T+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • jun-cc-pV(D+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • jun-cc-pV(Q+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • jun-cc-pV(T+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • LANL08: Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi
  • LANL08+: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • LANL08d: Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi
  • LANL08(f): Sc Ti V Cr Mn Fe Co Ni Cu Y Zr Nb Mo Tc Ru Rh Pd Ag La Hf Ta W Re Os Ir Pt Au
  • Lanl2-[10s8p7d3f2g]: Rh
  • Lanl2-[5s4p4d2f]: Rh
  • Lanl2-[6s4p4d2f]: Rh
  • Lanl2DZ+1d1f: Rh
  • Lanl2DZ+2s2p2d2f: Rh
  • LANL2TZ: Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re Os Ir Pt Au Hg
  • LANL2TZ+: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • LANL2TZ(f): Sc Ti V Cr Mn Fe Co Ni Cu Y Zr Nb Mo Tc Ru Rh Pd Ag La Hf Ta W Re Os Ir Pt Au
  • m6-31G: Sc Ti V Cr Mn Fe Co Ni Cu
  • m6-31G*: Sc Ti V Cr Mn Fe Co Ni Cu
  • maug-cc-pV(D+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • maug-cc-pVDZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • maug-cc-pV(Q+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • maug-cc-pVQZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • maug-cc-pV(T+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • maug-cc-pVTZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • may-cc-pV(Q+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • may-cc-pV(T+d)Z: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • McLean/Chandler VTZ: Na Mg Al Si P S Cl Ar
  • MG3S: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • MIDI!: H C N O F Si P S Cl Br I
  • MIDI (Huzinaga): H He Li Be B C N O F Ne Na Al Si P S Cl Ar K Cs
  • MINI (Huzinaga): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • MINI (Scaled): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
  • modified LANL2DZ: Sc Ti V Cr Mn Fe Co Ni Cu Y Zr Nb Mo Tc Ru Rh Pd Ag La Hf Ta W Re Os Ir Pt Au
  • NASA Ames ANO: H B C N O F Ne Al P Ti Fe Ni
  • NASA Ames ANO2: Sc Ti V
  • NASA Ames cc-pCV5Z: Ti
  • NASA Ames cc-pCVQZ: Ti
  • NASA Ames cc-pCVTZ: Ti
  • NASA Ames cc-pV5Z: Ti Fe
  • NASA Ames cc-pVQZ: Ti Fe
  • NASA Ames cc-pVTZ: Ti Fe
  • Partridge Uncontracted 1: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr
  • Partridge Uncontracted 2: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • Partridge Uncontracted 3: Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • Partridge Uncontracted 4: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • pc-0: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr
  • pc-1: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • pc-2: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • pc-3: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • pc-4: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • pcemd-2: He H Be Li Ne C N F B O Mg Na Ar P Cl Al Si S
  • pcemd-3: He H Be Li Ne C N F B O Mg Na Ar P Cl Al Si S
  • pcemd-4: He H Be Li Ne C N F B O Mg Na Ar P Cl Al Si S
  • pcJ-0: H He B C N O F Ne Al Si P S Cl Ar
  • pcJ-0_2006: H He B C N O F Ne Al Si P S Cl Ar
  • pcJ-1: H He B C N O F Ne Al Si P S Cl Ar
  • pcJ-1_2006: H He B C N O F Ne Al Si P S Cl Ar
  • pcJ-2: H He B C N O F Ne Al Si P S Cl Ar
  • pcJ-2_2006: H He B C N O F Ne Al Si P S Cl Ar
  • pcJ-3: H He B C N O F Ne Al Si P S Cl Ar
  • pcJ-3_2006: H He B C N O F Ne Al Si P S Cl Ar
  • pcJ-4: H He B C N O F Ne Al Si P S Cl Ar
  • pcJ-4_2006: H He B C N O F Ne Al Si P S Cl Ar
  • pcS-0: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • pcS-1: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • pcS-2: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • pcS-3: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • pcS-4: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • pSBKJC: C N O F Si P S Cl Ge As Se Br Sn Sb Te I
  • Pt - mDZP: Pt
  • pV6Z: H C N O
  • pV7Z: H C N O F Ne S
  • Roos_ANO_DZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • Roos_ANO_TZ: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • Roos Augmented Double Zeta ANO: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • Roos Augmented Triple Zeta ANO: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • s3-21G: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • s3-21G*: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • s6-31G: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • s6-31G*: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • Sadlej pVTZ: H Li Be C N O F Na Mg Si P S Cl K Ca Br Rb Sr I
  • SDB-aug-cc-pVQZ: Ga Ge As Se Br In Sn Sb Te I
  • SDB-aug-cc-pVTZ: Ga Ge As Se Br In Sn Sb Te I
  • SDB-cc-pVQZ: Ga Ge As Se Br Kr In Sn Sb Te I Xe
  • SDB-cc-pVTZ: Ga Ge As Se Br Kr In Sn Sb Te I Xe
  • STO-2G: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sr
  • STO-3G: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I
  • STO-3G*: Na Mg Al Si P S Cl Ar
  • STO-6G: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • SV + Double Rydberg (Dunning-Hay): B C N O F Ne
  • SV + Rydberg (Dunning-Hay): B C N O F Ne
  • SV (Dunning-Hay): H Li Be B C N O F Ne
  • SVP + Rydberg (Dunning-Hay): B C N O F Ne
  • SVP (Dunning-Hay): H Li Be B C N O F Ne
  • TZ (Dunning): H Li Be B C N O F Ne
  • TZVP (DFT Orbital): H C N O F Al Si P S Cl Ar
  • UGBS: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pu Am Cf Es Fm Md No Lr
  • un-ccemd-ref: He H Be Li Ne C N F B O Mg Na Ar P Cl Al Si S
  • un-pcemd-ref: He H Be Li Ne C N F B O Mg Na Ar P Cl Al Si S
  • Wachters+f: Sc Ti V Cr Mn Fe Co Ni Cu
  • WTBS: He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Z3Pol: H C N O F Si P S Cl

Gaussian basis sets with ECPs

  • aug-cc-pV5Z-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • aug-cc-pVDZ-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • aug-cc-pVQZ-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • aug-cc-pVTZ-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • cc-pV5Z-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • cc-pVDZ-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • cc-pVQZ-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • cc-pVTZ-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • cc-pwCV5Z-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Hf Ta W Re Os Ir Pt Au Hg Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn
  • cc-pwCVDZ-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • cc-pwCVQZ-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • cc-pwCVTZ-PP (Associated ECP="Stuttgart-Koeln MCDHF RSC ECP"): Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • CRENBL ECP (Associated ECP="CRENBL ECP"): H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf Db Sg Bh Hs Mt Uun Uuu Uub Uut Uuq Uup Uuh Uus
  • CRENBS ECP (Associated ECP="CRENBS ECP"): Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Rf Db Sg Bh Hs Mt Uun Uuu Uub Uut Uuq Uup Uuh Uus
  • Def2-QZVPP (Associated ECP="Def2-ECP"): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Def2-QZVPPD (Associated ECP="Def2-ECP"): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Def2-TZVPP (Associated ECP="Def2-ECP"): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Def2-TZVPPD (Associated ECP="Def2-ECP"): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • dhf-QZVPP (Associated ECP="dhf-ECP"): Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • dhf-TZVPP (Associated ECP="dhf-ECP"): Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Hay-Wadt MB (n+1) ECP (Associated ECP="HAY/WADT (N-1) ECP"): K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La Hf Ta W Re Os Ir Pt Au
  • Hay-Wadt VDZ (n+1) ECP (Associated ECP="HAY/WADT (N-1) ECP"): K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La Ta W Re Os Ir Pt Au
  • LANL2DZ ECP (Associated ECP="LANL2DZ ECP"): H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Pb Bi U Np Pu
  • LANL2DZdp ECP (Associated ECP="LANL2DZ ECP"): H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi
  • SBKJC VDZ ECP (Associated ECP="SBKJC ECP"): H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • Stuttgart RLC ECP (Associated ECP="Stuttgart RLC ECP"): Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
  • Stuttgart RSC 1997 ECP (Associated ECP="Stuttgart RSC 1997 ECP"): K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt Au Hg Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Db
  • Stuttgart RSC ANO/ECP (Associated ECP="Stuttgart RSC 1997 ECP"): La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
  • Stuttgart RSC Segmented/ECP (Associated ECP="Stuttgart RSC 1997 ECP"): La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

Relativistic Douglas-Kroll optimized basis sets

  • aug-cc-pV5Z-DK: H He B C N O F Ne Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pVDZ-DK: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pVQZ-DK: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pVTZ-DK: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd
  • aug-cc-pwCV5Z-DK: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • aug-cc-pwCVQZ-DK: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • aug-cc-pwCVTZ-DK: Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd
  • cc-pV5Z-DK: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • cc-pVDZ-DK: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • cc-pVQZ-DK: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • cc-pV(T+d)Z-DK: Al Si P S Cl Ar
  • cc-pVTZ-DK: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd
  • cc-pwCV5Z-DK: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • cc-pwCVQZ-DK: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • cc-pwCVTZ-DK: Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd
  • Cologne DKH2: La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
  • SARC-DKH: La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

Relativistic ZORA basis sets

  • SARC-ZORA: La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

Relativistic NESC basis sets

  • cc-pV5Z(fi/sf/fw): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pV5Z(fi/sf/lc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pV5Z(fi/sf/sc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pV5Z(pt/sf/fw): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pV5Z(pt/sf/lc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pV5Z(pt/sf/sc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVDZ(fi/sf/fw): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVDZ(fi/sf/lc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVDZ(fi/sf/sc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVDZ(pt/sf/fw): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVDZ(pt/sf/lc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVDZ(pt/sf/sc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVQZ(fi/sf/fw): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVQZ(fi/sf/lc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVQZ(fi/sf/sc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVQZ(pt/sf/fw): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVQZ(pt/sf/lc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVQZ(pt/sf/sc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVTZ(fi/sf/fw): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVTZ(fi/sf/lc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVTZ(fi/sf/sc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVTZ(pt/sf/fw): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVTZ(pt/sf/lc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pVTZ(pt/sf/sc): H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

Resolution-of-identity (RI) basis sets

  • aug-cc-pV5Z-PP_OPTRI: Cu Zn Ag Cd Au Hg
  • aug-cc-pV5Z-RI diffuse: H He B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pV5Z_OPTRI: H He B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pV6Z-RI diffuse: H He B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pVDZ-PP_OPTRI: Cu Zn Ag Cd Au Hg
  • aug-cc-pVDZ-RI diffuse: H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • aug-cc-pVDZ_OPTRI: H He B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pVQZ-PP_OPTRI: Cu Zn Ag Cd Au Hg
  • aug-cc-pVQZ-RI diffuse: H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • aug-cc-pVQZ_OPTRI: H He B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pVTZ-PP_OPTRI: Cu Zn Ag Cd Au Hg
  • aug-cc-pVTZ-RI diffuse: H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
  • aug-cc-pVTZ_OPTRI: H He B C N O F Ne Al Si P S Cl Ar
  • aug-cc-pwCV5Z-PP_OPTRI: Cu Zn Ag Cd Au Hg
  • aug-cc-pwCVDZ-PP_OPTRI: Cu Zn Ag Cd Au Hg
  • aug-cc-pwCVQZ-PP_OPTRI: Cu Zn Ag Cd Au Hg
  • aug-cc-pwCVTZ-PP_OPTRI: Cu Zn Ag Cd Au Hg
  • cc-pV(5+d)Z-RI: Al Si P S Cl Ar
  • cc-pV5Z-PP-RI: Cu Zn Ga Ge As Se Br Kr Ag Cd In Sn Sb Te I Xe Au Hg Tl Pb Bi Po At Rn
  • cc-pV5Z-RI: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
  • cc-pV(6+d)Z-RI: Al Si P S Cl Ar
  • cc-pV6Z-RI: H He B C N O F Ne Al Si P S Cl Ar
  • cc-pV(D+d)Z-RI: Al Si P S Cl Ar
  • cc-pVDZ-PP-RI: Cu Zn Ga Ge As Se Br Kr Ag Cd In Sn Sb Te I Xe Au Hg Tl Pb Bi Po At Rn
  • cc-pVDZ-RI: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pV(Q+d)Z-RI: Al Si P S Cl Ar
  • cc-pVQZ-PP-RI: Cu Zn Ga Ge As Se Br Kr Ag Cd In Sn Sb Te I Xe Au Hg Tl Pb Bi Po At Rn
  • cc-pVQZ-RI: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pV(T+d)Z-RI: Al Si P S Cl Ar
  • cc-pVTZ-PP-RI: Cu Zn Ga Ge As Se Br Kr Ag Cd In Sn Sb Te I Xe Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
  • cc-pVTZ-RI: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
  • cc-pwCV5Z-RI: Cu Zn Ag Cd Au Hg
  • cc-pwCV5Z-RI tight: B C N O F Ne Al Si P S Cl Ar
  • cc-pwCVDZ-RI: Cu Zn Ag Cd Au Hg
  • cc-pwCVDZ-RI tight: B C N O F Ne Al Si P S Cl Ar
  • cc-pwCVQZ-RI: Cu Zn Ag Cd Au Hg
  • cc-pwCVQZ-RI tight: B C N O F Ne Al Si P S Cl Ar
  • cc-pwCVTZ-RI: Cu Zn Ag Cd Au Hg
  • cc-pwCVTZ-RI tight: B C N O F Ne Al Si P S Cl Ar

Fitting basis sets

  • Ahlrichs Coulomb Fitting: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At
  • aug-cc-pV5Z-PP MP2 Fitting: Y Zr Nb Mo Tc Ru Rh Pd Hf Ta W Re Os Ir Pt
  • aug-cc-pVDZ-PP MP2 Fitting: Y Zr Nb Mo Tc Ru Rh Pd Hf Ta W Re Os Ir Pt
  • aug-cc-pVQZ-PP MP2 Fitting: Y Zr Nb Mo Tc Ru Rh Pd Hf Ta W Re Os Ir Pt
  • aug-cc-pVTZ-PP MP2 Fitting: Y Zr Nb Mo Tc Ru Rh Pd Hf Ta W Re Os Ir Pt
  • aug-cc-pVTZ MP2 Fitting: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • cc-pV5Z-PP MP2 Fitting: Y Zr Nb Mo Tc Ru Rh Pd Hf Ta W Re Os Ir Pt
  • cc-pVDZ-PP MP2 Fitting: Y Zr Nb Mo Tc Ru Rh Pd Hf Ta W Re Os Ir Pt
  • cc-pVQZ-PP MP2 Fitting: Y Zr Nb Mo Tc Ru Rh Pd Hf Ta W Re Os Ir Pt
  • cc-pVTZ-PP MP2 Fitting: Y Zr Nb Mo Tc Ru Rh Pd Hf Ta W Re Os Ir Pt
  • cc-pVTZ MP2 Fitting: Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • cc-pwCV5Z-PP MP2 Fitting: Hf Ta W Re Os Ir Pt
  • cc-pwCVDZ-PP MP2 Fitting: Hf Ta W Re Os Ir Pt
  • cc-pwCVQZ-PP MP2 Fitting: Hf Ta W Re Os Ir Pt
  • cc-pwCVTZ-PP MP2 Fitting: Hf Ta W Re Os Ir Pt
  • DeMon Coulomb Fitting: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
  • DGauss A1 DFT Coulomb Fitting: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
  • DGauss A1 DFT Exchange Fitting: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
  • DGauss A2 DFT Coulomb Fitting: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • DGauss A2 DFT Exchange Fitting: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn
  • Weigend Coulomb Fitting: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

Polarization basis functions

  • Core/valence Functions (cc-pCV5Z): B C N O F Ne Na Mg Al Si P S Cl Ar Ca
  • Core/valence Functions (cc-pCV6Z): B C N O F Ne Al Si P S Cl Ar
  • Core/valence Functions (cc-pCV6Z(old)): O
  • Core/valence Functions (cc-pCVDZ): Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca
  • Core/valence Functions (cc-pCVDZ(old)): Al Si P S Cl Ar
  • Core/valence Functions (cc-pCVQZ): Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca
  • Core/valence Functions (cc-pCVQZ(old)): Al Si P S Cl Ar
  • Core/valence Functions (cc-pCVTZ): Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ca
  • Core/valence Functions (cc-pCVTZ(old)): Al Si P S Cl Ar

Diffuse basis functions

  • aug-cc-pV5Z-DK Diffuse: H He B C N O F Ne Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pVDZ-DK Diffuse: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pVQZ-DK Diffuse: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
  • aug-cc-pVTZ-DK Diffuse: H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Y Zr Nb Mo Tc Ru Rh Pd

Tight basis functions

  • cc-pwCV5Z Tight: B C N O F Ne Al Si P S Cl Ar
  • cc-pwCVDZ Tight: B C N O F Ne Al Si P S Cl Ar
  • cc-pwCVQZ Tight: B C N O F Ne Al Si P S Cl Ar Br
  • cc-pwCVTZ Tight: B C N O F Ne Al Si P S Cl Ar