Release66:AvailableBasisSets

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=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