From NWChem

Jump to: navigation, search

1 Gaussian basis sets
2 Gaussian basis sets with ECPs
3 Relativistic Douglas-Kroll optimized basis sets
4 Relativistic ZORA basis sets
5 Relativistic NESC basis sets
6 Resolution-of-identity (RI) basis sets
7 Fitting basis sets
8 Polarization basis functions
9 Diffuse basis functions
10 Tight basis functions

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

Search

Navigation

SEARCH

TOOLBOX

LANGUAGES

Forum Menu

Release62:AvailableBasisSets

From NWChem

Contents

Gaussian basis sets

Gaussian basis sets with ECPs

Relativistic Douglas-Kroll optimized basis sets

Relativistic ZORA basis sets

Relativistic NESC basis sets

Resolution-of-identity (RI) basis sets

Fitting basis sets

Polarization basis functions

Diffuse basis functions

Tight basis functions

Toolbox