Basis Sets

OpenQuantum ships with over 520 basis sets built directly into the binary. The table below lists every available keyword and its element coverage. Auxiliary basis sets (/J, /JK, /C suffixes) are also available through the same keywords.

Quick Start

Specify a basis set on the task: line:

task: RHF def2-TZVP
task: UHF cc-pVDZ
task: RKS aug-cc-pVTZ B3LYP

Basis set names are case-insensitive and tolerate hyphens, underscores, and parentheses:

def2-TZVP  def2-tzvp  def2tzvp      all work
cc-pVDZ    cc-pvdz    CCPVDZ        all work
6-31+G**   6-31+g**   631+G**       all work

ANO

KeywordElement Availability
ANO-pV5ZH–Ar, Sc–Zn
ANO-pV6ZH–Ar, Sc–Zn
ANO-pVDZH–Ar, Sc–Zn
ANO-pVQZH–Ar, Sc–Zn
ANO-pVTZH–Ar, Sc–Zn
ANO-SZH–Ar, Sc–Zn
aug-ANO-pV5ZH–Ar, Sc–Zn
aug-ANO-pVDZH–Ar, Sc–Zn
aug-ANO-pVQZH–Ar, Sc–Zn
aug-ANO-pVTZH–Ar, Sc–Zn
saug-ANO-pV5ZH–Ar, Sc–Zn
saug-ANO-pVDZH–Ar, Sc–Zn
saug-ANO-pVQZH–Ar, Sc–Zn
saug-ANO-pVTZH–Ar, Sc–Zn

ANO-RCC

KeywordElement Availability
ANO-RCC-DZPH–Cm
ANO-RCC-FullH–Cm
ANO-RCC-QZPH–Cm
ANO-RCC-TZPH–Cm

Ahlrichs SV / TZV / QZV

KeywordElement Availability
CPSc–Zn
CP(PPP)Sc–Zn
QZVPH–Kr
QZVPPH–Kr
SVH–Kr
SV(P)H–Kr
SVPH–Kr
TZVH–Kr
TZV(P)H–Kr
TZVPH–Kr
TZVPPH–Kr

Ahlrichs SV / TZV / QZV (old-style)

KeywordElement Availability
old-SVH–I
old-SV(P)H–I
old-SVPH–I
old-TZVH–I
old-TZV(P)H–I
old-TZVPH–I
old-TZVPPH–I

CBS / W1

KeywordElement Availability
W1-DZH–Ar
W1-mtsmallH–Ar
W1-OptH–Ar
W1-QZH–Ar
W1-TZH–Ar
Wachters+fSc–Cu

D95

KeywordElement Availability
D95H, Li, B–Ne, Al–Cl
D95pH, Li, B–Ne, Al–Cl

Dunning aug-cc-pCVXZ

KeywordElement Availability
aug-cc-pCV5ZH–Ar, Ga–Kr
aug-cc-pCV5Z-PPCa, Sr, Ba, Ra
aug-cc-pCV6ZH–He, B–Ne, Al–Ar
aug-cc-pCVDZH–Ar, Ga–Kr
aug-cc-pCVDZ-PPCa, Sr, Ba, Ra
aug-cc-pCVQZH–Ar, Ga–Kr
aug-cc-pCVQZ-PPCa, Sr, Ba, Ra
aug-cc-pCVTZH–Ar, Ga–Kr
aug-cc-pCVTZ-PPCa, Sr, Ba, Ra

Dunning aug-cc-pVXZ

KeywordElement Availability
aug-cc-pV5ZH–Ar, Sc–Kr
aug-cc-pV5Z-PP-OptRICu–Zn, Ag–Cd, Au–Hg
aug-cc-pV5Z/CH–Ne, Al–Ar, Ga–Kr
aug-cc-pV5Z/JKH, B–F, Al–Cl, Ga–Br
aug-cc-pV6ZH–He, B–Ne, Al–Ar
aug-cc-pV6Z/CH–He, B–Ne, Al–Ar
aug-cc-pVDZH–Ar, Sc–Kr
aug-cc-pVDZ-PP-OptRICu–Zn, Ag–Cd, Au–Hg
aug-cc-pVDZ-PP/CCu–Kr, Y–Xe, Hf–Rn
aug-cc-pVDZ/CH–He, Be–Ne, Mg–Ar, Ga–Kr
aug-cc-pVQZH–Ar, Sc–Kr
aug-cc-pVQZ-PP-OptRICu–Zn, Ag–Cd, Au–Hg
aug-cc-pVQZ-PP/CCu–Kr, Y–Xe, Hf–Rn
aug-cc-pVQZ/CH–He, Be–Ne, Mg–Ar, Sc–Kr
aug-cc-pVQZ/JKH, B–F, Al–Cl, Ga–Br
aug-cc-pVTZH–Ar, Sc–Kr, Ag, Au
aug-cc-pVTZ-JH, B–F, Al–Cl, Sc–Zn, Se
aug-cc-pVTZ-PP-OptRICu–Zn, Ag–Cd, Au–Hg
aug-cc-pVTZ-PP/CCu–Kr, Y–Xe, Hf–Rn
aug-cc-pVTZ/CH–He, Be–Ne, Mg–Ar, Sc–Kr
aug-cc-pVTZ/JKH, B–F, Al–Cl, Ga–Br

Dunning aug-cc-pwCVXZ

KeywordElement Availability
aug-cc-pwCV5ZH–Ar, Sc–Kr
aug-cc-pwCV5Z/CH–Ne, Al–Ar
aug-cc-pwCVDZH–Ar, Ga–Kr
aug-cc-pwCVDZ/CH–He, B–Ne, Al–Ar, Ga–Kr
aug-cc-pwCVQZH–Ar, Sc–Kr
aug-cc-pwCVQZ/CH–He, B–Ne, Al–Ar, Ga–Kr
aug-cc-pwCVTZH–Ar, Sc–Kr, Ag, Au
aug-cc-pwCVTZ/CH–He, B–Ne, Al–Ar, Sc–Kr

Dunning cc-pCVXZ

KeywordElement Availability
cc-pCV5ZH–Ar, Ca, Ga–Kr
cc-pCV5Z-PPCa, Sr, Ba, Ra
cc-pCV6ZH–He, B–Ne, Al–Ar
cc-pCVDZH–Ar, Ca, Ga–Kr
cc-pCVDZ-F12Li–Ar
cc-pCVDZ-F12-MP2FitLi–Ar
cc-pCVDZ-F12-OptRILi–Ar
cc-pCVDZ-PPCa, Sr, Ba, Ra
cc-pCVQZH–Ar, Ca, Ga–Kr
cc-pCVQZ-F12Li–Ar
cc-pCVQZ-F12-MP2FitLi–Ar
cc-pCVQZ-F12-OptRILi–Ar
cc-pCVQZ-PPCa, Sr, Ba, Ra
cc-pCVTZH–Ar, Ca, Ga–Kr
cc-pCVTZ-F12Li–Ar
cc-pCVTZ-F12-MP2FitLi–Ar
cc-pCVTZ-F12-OptRILi–Ar
cc-pCVTZ-PPCa, Sr, Ba, Ra

Dunning cc-pVXZ

KeywordElement Availability
cc-pV5ZH–Ar, Ca–Kr
cc-pV5Z/CH–Ar, Ga–Kr
cc-pV5Z/JKH, B–F, Al–Cl, Ga–Br
cc-pV6ZH–He, Be–Ne, Al–Ar
cc-pV6Z/CH–He, B–Ne, Al–Ar
cc-pVDZH–Ar, Ca–Kr
cc-pVDZ-PP/CCu–Kr, Y–Xe, Hf–Rn
cc-pVDZ/CH–Ar, Ga–Kr
cc-pVQZH–Ar, Ca–Kr
cc-pVQZ-PP/CCu–Kr, Y–Xe, Hf–Rn
cc-pVQZ/CH–Ar, Sc–Kr
cc-pVQZ/JKH, B–F, Al–Cl, Ga–Br
cc-pVTZH–Ar, Ca–Kr, Y, Ag, Au
cc-pVTZ-PP/CCu–Kr, Y–Xe, Hf–Rn
cc-pVTZ/CH–Ar, Sc–Kr
cc-pVTZ/JKH, B–F, Al–Cl, Ga–Br

Dunning cc-pVXZ (+d) / calendar-variants

KeywordElement Availability
apr-cc-pV(Q+d)ZH–Ar
aug-cc-pV5(+d)ZAl–Ar
aug-cc-pV6(+d)ZAl–Ar
aug-cc-pVD(+d)ZAl–Ar
aug-cc-pVQ(+d)ZAl–Ar
aug-cc-pVT(+d)ZAl–Ar
cc-pV5(+d)ZNa–Ar
cc-pVD(+d)ZNa–Ar
cc-pVQ(+d)ZNa–Ar
cc-pVT(+d)ZNa–Ar
haV(5+d)ZH–Ar
haV(Q+d)ZH–Ar
haV(T+d)ZH–Ar
jul-cc-pV(D+d)ZH–Ar
jul-cc-pV(Q+d)ZH–Ar
jul-cc-pV(T+d)ZH–Ar
jun-cc-pV(D+d)ZH–Ar
jun-cc-pV(Q+d)ZH–Ar
jun-cc-pV(T+d)ZH–Ar
maug-cc-pV(D+d)ZH–Ar
maug-cc-pV(Q+d)ZH–Ar
maug-cc-pV(T+d)ZH–Ar
may-cc-pV(Q+d)ZH–Ar
may-cc-pV(T+d)ZH–Ar

Dunning cc-pVXZ-DK

KeywordElement Availability
aug-cc-pV5Z-DKH–Ar, Sc–Kr
aug-cc-pVDZ-DKH–Ar, Sc–Kr
aug-cc-pVQZ-DKH–Ar, Sc–Kr, In–Xe, Tl–Rn
aug-cc-pVTZ-DKH–Ar, Sc–Kr, Y–Xe, Hf–Rn
cc-pV5Z-DKH–Ar, Sc–Kr
cc-pVDZ-DKH–Ar, Sc–Kr
cc-pVDZ-DK3U
cc-pVQZ-DKH–Ar, Sc–Kr, In–Xe, Tl–Rn
cc-pVQZ-DK3U
cc-pVTZ-DKH–Ar, Sc–Kr, Y–Xe, Hf–Rn
cc-pVTZ-DK3U

Dunning cc-pVXZ-F12

KeywordElement Availability
cc-pVDZ-F12H–Ar
cc-pVDZ-F12-CABSH, B–Ne, Al–Ar
cc-pVDZ-F12-MP2FitH–Ar
cc-pVDZ-F12-OptRIH–Ar
cc-pVDZ-PP-F12Ga–Kr, In–Xe, Tl–Rn
cc-pVDZ-PP-F12-MP2FitGa–Kr, In–Xe, Tl–Rn
cc-pVDZ-PP-F12-OptRIGa–Kr, In–Xe, Tl–Rn
cc-pVQZ-F12H–Ar
cc-pVQZ-F12-CABSH, B–Ne, Al–Ar
cc-pVQZ-F12-MP2FitH–Ar
cc-pVQZ-F12-OptRIH–Ar
cc-pVQZ-PP-F12Ga–Kr, In–Xe, Tl–Rn
cc-pVQZ-PP-F12-MP2FitGa–Kr, In–Xe, Tl–Rn
cc-pVQZ-PP-F12-OptRIGa–Kr, In–Xe, Tl–Rn
cc-pVTZ-F12H–Ar
cc-pVTZ-F12-CABSH, B–Ne, Al–Ar
cc-pVTZ-F12-MP2FitH–Ar
cc-pVTZ-F12-OptRIH–Ar
cc-pVTZ-PP-F12Ga–Kr, In–Xe, Tl–Rn
cc-pVTZ-PP-F12-MP2FitGa–Kr, In–Xe, Tl–Rn
cc-pVTZ-PP-F12-OptRIGa–Kr, In–Xe, Tl–Rn

Dunning cc-pVXZ-PP

KeywordElement Availability
aug-cc-pV5Z-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
aug-cc-pVDZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
aug-cc-pVQZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
aug-cc-pVTZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
cc-pV5Z-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
cc-pVDZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra, U
cc-pVQZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra, U
cc-pVTZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra, U

Dunning cc-pwCVXZ

KeywordElement Availability
cc-pwCV5ZH–Ar, Ca–Kr
cc-pwCV5Z/CH–Ne, Al–Ar
cc-pwCVDZH–Ar, Ca, Ga–Kr
cc-pwCVDZ/CH–He, B–Ne, Al–Ar, Ga–Kr
cc-pwCVQZH–Ar, Ca–Kr
cc-pwCVQZ/CH–He, B–Ne, Al–Ar, Ga–Kr
cc-pwCVTZH–Ar, Ca–Kr, Ag, Au
cc-pwCVTZ/CH–He, B–Ne, Al–Ar, Sc–Kr

Dunning cc-pwCVXZ-DK

KeywordElement Availability
aug-cc-pwCV5Z-DKH–Be, Na–Mg, Sc–Zn
aug-cc-pwCVDZ-DKH–Be, Na–Mg, Sc–Zn
aug-cc-pwCVQZ-DKH–Be, Na–Mg, Sc–Zn, In–Xe, Tl–Rn
aug-cc-pwCVTZ-DKH–Be, Na–Mg, Sc–Zn, Y–Xe, Hf–Rn
cc-pwCV5Z-DKH–Be, Na–Mg, Ca–Zn
cc-pwCVDZ-DKH–Be, Na–Mg, Ca–Zn
cc-pwCVDZ-DK3U
cc-pwCVQZ-DKH–Be, Na–Mg, Ca–Zn, In–Xe, Tl–Rn
cc-pwCVQZ-DK3U
cc-pwCVTZ-DKH–Be, Na–Mg, Ca–Zn, Y–Xe, Hf–Rn
cc-pwCVTZ-DK3U

Dunning cc-pwCVXZ-PP

KeywordElement Availability
aug-cc-pwCV5Z-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
aug-cc-pwCV5Z-PP-OptRICu–Zn, Ag–Cd, Au–Hg
aug-cc-pwCVDZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
aug-cc-pwCVDZ-PP-OptRICu–Zn, Ag–Cd, Au–Hg
aug-cc-pwCVDZ-PP/CCu–Kr, Y–Xe, Hf–Rn
aug-cc-pwCVQZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
aug-cc-pwCVQZ-PP-OptRICu–Zn, Ag–Cd, Au–Hg
aug-cc-pwCVQZ-PP/CCu–Kr, Y–Xe, Hf–Rn
aug-cc-pwCVTZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
aug-cc-pwCVTZ-PP-OptRICu–Zn, Ag–Cd, Au–Hg
aug-cc-pwCVTZ-PP/CCu–Kr, Y–Xe, Hf–Rn
cc-pwCV5Z-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra
cc-pwCVDZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra, U
cc-pwCVDZ-PP/CCu–Kr, Y–Xe, Hf–Rn
cc-pwCVQZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra, U
cc-pwCVQZ-PP/CCu–Kr, Y–Xe, Hf–Rn
cc-pwCVTZ-PPCa, Cu–Kr, Sr–Xe, Ba, Hf–Rn, Ra, U
cc-pwCVTZ-PP/CCu–Kr, Y–Xe, Hf–Rn

ECP / Effective Core

KeywordElement Availability
LANL08Na–La, Hf–Bi
LANL08(f)Sc–Cu, Y–Ag, La, Hf–Au
LANL2DZH, Li–La, Hf–Bi, U–Pu
LANL2TZSc–Zn, Y–Cd, La, Hf–Hg
LANL2TZ(f)Sc–Cu, Y–Ag, La, Hf–Au

EPR / IGLO

KeywordElement Availability
EPR-IIH, B–F
EPR-IIIH, B–F
IGLO-IIH, B–F, Al–Cl
IGLO-IIIH, B–F, Al–Cl

Jensen pc-n

KeywordElement Availability
pc-0H–Ca, Ga–Kr
pc-1H–Kr
pc-2H–Kr
pc-3H–Kr
pc-4H–Kr

Jensen pc-n (augmented)

KeywordElement Availability
aug-pc-0H–Ca, Ga–Kr
aug-pc-1H–Kr
aug-pc-2H–Kr
aug-pc-3H–Kr
aug-pc-4H–Kr

Jensen pcH/pcJ/pcSseg/pcX

KeywordElement Availability
pcJ-0H–He, B–Ne, Al–Ar
pcJ-1H–He, B–Ne, Al–Ar
pcJ-2H–He, B–Ne, Al–Ar
pcJ-3H–He, B–Ne, Al–Ar
pcJ-4H–He, B–Ne, Al–Ar
pcSseg-0H–Kr
pcSseg-1H–Kr
pcSseg-2H–Kr
pcSseg-3H–Kr
pcSseg-4H–Kr

Jensen pcH/pcJ/pcSseg/pcX (augmented)

KeywordElement Availability
aug-pcJ-0H–He, B–Ne, Al–Ar
aug-pcJ-1H–He, B–Ne, Al–Ar
aug-pcJ-2H–He, B–Ne, Al–Ar
aug-pcJ-3H–He, B–Ne, Al–Ar
aug-pcJ-4H–He, B–Ne, Al–Ar
aug-pcSseg-0H–Kr
aug-pcSseg-1H–Kr
aug-pcSseg-2H–Kr
aug-pcSseg-3H–Kr
aug-pcSseg-4H–Kr

Jensen pcseg

KeywordElement Availability
pcseg-0H–Kr
pcseg-1H–Kr
pcseg-2H–Kr
pcseg-3H–Kr
pcseg-4H–Kr

Jensen pcseg (augmented)

KeywordElement Availability
aug-pcseg-0H–Kr
aug-pcseg-1H–Kr
aug-pcseg-2H–Kr
aug-pcseg-3H–Kr
aug-pcseg-4H–Kr

Karlsruhe def2

KeywordElement Availability
def2-mSVPH–Rn
def2-mTZVPH–Rn
def2-mTZVP/JH–Rn
def2-mTZVPPH–Lr
def2-mTZVPP/JH–Rn
def2-QZVPH–Rn
def2-QZVPDH–Rn
def2-QZVPPH–Rn
def2-QZVPP/CH–Rn
def2-QZVPPDH–Rn
def2-QZVPPD/CH–La, Hf–Rn
def2-SV(P)H–Rn
def2-SVPH–Rn
def2-SVP/CH–Rn
def2-SVPDH–Rn
def2-SVPD/CH–La, Hf–Rn
def2-TZVPH–Rn
def2-TZVP(-f)H–Rn
def2-TZVP/CH–Rn
def2-TZVPDH–Rn
def2-TZVPD/CH–La, Hf–Rn
def2-TZVPPH–Rn
def2-TZVPP/CH–Rn
def2-TZVPPDH–Rn
def2-TZVPPD/CH–La, Hf–Rn

Karlsruhe def2 (ma- / minimal-augmented)

KeywordElement Availability
ma-def-TZVPFr–Lr
ma-def2-mSVPH–Rn
ma-def2-QZVPH–Rn
ma-def2-QZVPPH–Rn
ma-def2-SV(P)H–Rn
ma-def2-SVPH–Rn
ma-def2-TZVPH–Rn
ma-def2-TZVP(-f)H–Rn
ma-def2-TZVPPH–Rn
ma-DKH-def2-QZVPPH–Kr
ma-DKH-def2-SV(P)H–Kr
ma-DKH-def2-SVPH–Kr
ma-DKH-def2-TZVPH–Kr
ma-DKH-def2-TZVP(-f)H–Kr
ma-DKH-def2-TZVPPH–Kr
ma-ZORA-def2-QZVPPH–Kr
ma-ZORA-def2-SV(P)H–Kr
ma-ZORA-def2-SVPH–Kr
ma-ZORA-def2-TZVPH–Kr
ma-ZORA-def2-TZVP(-f)H–Kr
ma-ZORA-def2-TZVPPH–Kr

MINI / MINIX / MIDI

KeywordElement Availability
MIDIH–Na, Al–K
MINIH–Ca
MINISH–Ca
MINIXH–Rn

Miscellaneous

KeywordElement Availability
def-TZVPFr–Lr
def2/JH–Rn
def2/JKH–Ba, Hf–Rn
def2/JKsmallH–Ra, Th–Lr
x2c/JH–Rn
{cspan}1 *Auxiliary basis sets for correlated methods (AuxC)** - def2-SVP/C
{cspan}1 *Complementary auxiliary basis sets for F12 calculations (CABS)** - cc-pVDZ-F12-CABS
{cspan}1 *Coulomb and exchange-fitting auxiliary basis sets (AuxJK)** - def2/JK
{cspan}1 *Coulomb-fitting auxiliary basis sets (AuxJ``)*`* - def2/J
{cspan}1 *Orbital basis sets (Basis)** - STO-3G

Partridge

KeywordElement Availability
Partridge-1H, Li–Sr
Partridge-2H, Li–Kr
Partridge-3H, Li–Zn
Partridge-4Sc–Zn

Pople-style (3-21G, 4-22G)

KeywordElement Availability
3-21GH–Cs
3-21GSPH–Ar
4-22GSPH–Ar

Pople-style (6-31G, 6-311G)

KeywordElement Availability
6-311GH–Br
6-311G(2d)H–Br
6-311G(2d,2p)H–Br
6-311G(2d,p)H–Br
6-311G(2df)H–Br
6-311G(2df,2p)H–Br
6-311G(2df,2pd)H–Br
6-311G(3df)H–Br
6-311G(3df,3pd)H–Br
6-311G(d)H–Br
6-311G(d,p)H–Br
6-311G\*H–Br
6-311G\*\*H–Br
6-31GH–Zn
6-31G(2d)H–Zn
6-31G(2d,2p)H–Zn
6-31G(2d,p)H–Zn
6-31G(2df)H–Zn
6-31G(2df,2p)H–Zn
6-31G(2df,2pd)H–Zn
6-31G(d)H–Zn
6-31G(d,p)H–Zn
6-31G\*H–Zn
6-31G\*\*H–Zn
m6-31GSc–Cu
m6-31G\*Sc–Cu

Pople-style 6-311G (+/++)

KeywordElement Availability
6-311++G(2d,2p)H–Br
6-311++G(2d,p)H–Br
6-311++G(2df,2p)H–Br
6-311++G(2df,2pd)H–Br
6-311++G(3df,3pd)H–Br
6-311++G(d,p)H–Br
6-311++G\*\*H–Br
6-311+G(2d)H–Br
6-311+G(2d,2p)H–Br
6-311+G(2d,p)H–Br
6-311+G(2df)H–Br
6-311+G(2df,2p)H–Br
6-311+G(2df,2pd)H–Br
6-311+G(3df)H–Br
6-311+G(3df,2p)H–Br
6-311+G(3df,3pd)H–Br
6-311+G(d)H–Br
6-311+G(d,p)H–Br
6-311+G\*H–Br
6-311+G\*\*H–Br

Pople-style 6-31G (+/++)

KeywordElement Availability
6-31++G(2d,2p)H–Zn
6-31++G(2d,p)H–Zn
6-31++G(2df,2p)H–Zn
6-31++G(2df,2pd)H–Zn
6-31++G(d,p)H–Zn
6-31++G\*\*H–Zn
6-31+G(2d)H–Zn
6-31+G(2d,2p)H–Zn
6-31+G(2d,p)H–Zn
6-31+G(2df)H–Zn
6-31+G(2df,2p)H–Zn
6-31+G(2df,2pd)H–Zn
6-31+G(d)H–Zn
6-31+G(d,p)H–Zn
6-31+G\*H–Zn
6-31+G\*\*H–Zn

Relativistic DKH

KeywordElement Availability
DKH-QZVPH–Kr
DKH-QZVPPH–Kr
DKH-SV(P)H–Kr
DKH-SVPH–Kr
DKH-TZV(P)H–Kr
DKH-TZVPH–Kr
DKH-TZVPPH–Kr

Relativistic DKH (old-style)

KeywordElement Availability
old-DKH-SV(P)H–I
old-DKH-SVPH–I
old-DKH-TZV(P)H–I
old-DKH-TZVPH–I
old-DKH-TZVPPH–I

Relativistic DKH-def2

KeywordElement Availability
DKH-def2-QZVPPH–Kr
DKH-def2-SV(P)H–Kr
DKH-def2-SVPH–Kr
DKH-def2-TZVPH–Kr
DKH-def2-TZVP(-f)H–Kr
DKH-def2-TZVPPH–Kr

Relativistic ZORA

KeywordElement Availability
ZORA-QZVPH–Kr
ZORA-QZVPPH–Kr
ZORA-SV(P)H–Kr
ZORA-SVPH–Kr
ZORA-TZV(P)H–Kr
ZORA-TZVPH–Kr
ZORA-TZVPPH–Kr

Relativistic ZORA (old-style)

KeywordElement Availability
old-ZORA-SV(P)H–I
old-ZORA-SVPH–I
old-ZORA-TZV(P)H–I
old-ZORA-TZVPH–I
old-ZORA-TZVPPH–I

Relativistic ZORA-def2

KeywordElement Availability
ZORA-def2-QZVPPH–Kr
ZORA-def2-SV(P)H–Kr
ZORA-def2-SVPH–Kr
ZORA-def2-TZVPH–Kr
ZORA-def2-TZVP(-f)H–Kr
ZORA-def2-TZVPPH–Kr

Relativistic dhf (2c)

KeywordElement Availability
dhf-QZVPH–Kr, Rb–Rn
dhf-QZVP-2cH–Kr, Rb–Rn
dhf-QZVPPH–Kr, Rb–Rn
dhf-QZVPP-2cH–Kr, Rb–Rn
dhf-SV(P)H–Kr, Rb–Rn
dhf-SV(P)-2cH–Kr, Rb–Rn
dhf-SVPH–Kr, Rb–Rn
dhf-SVP-2cH–Kr, Rb–Rn
dhf-TZVPH–Kr, Rb–Rn
dhf-TZVP-2cH–Kr, Rb–Rn
dhf-TZVPPH–Kr, Rb–Rn
dhf-TZVPP-2cH–Kr, Rb–Rn

Relativistic x2c

KeywordElement Availability
x2c-QZVPallH–Rn
x2c-QZVPall-2cH–Rn
x2c-QZVPall-2c-sH–Rn
x2c-QZVPall-sH–Rn
x2c-QZVPPallH–Rn
x2c-QZVPPall-2cH–Rn
x2c-QZVPPall-2c-sH–Rn
x2c-QZVPPall-sH–Rn
x2c-SV(P)allH–Rn
x2c-SV(P)all-2cH–Rn
x2c-SV(P)all-sH–Rn
x2c-SVPallH–Rn
x2c-SVPall-2cH–Rn
x2c-SVPall-sH–Rn
x2c-TZVPallH–Rn
x2c-TZVPall-2cH–Rn
x2c-TZVPall-sH–Rn
x2c-TZVPPallH–Rn
x2c-TZVPPall-2cH–Rn
x2c-TZVPPall-sH–Rn

SARC

KeywordElement Availability
SARC-DKH-SVPHf–Hg
SARC-DKH-TZVPRb–Rn, Ac–Lr
SARC-DKH-TZVPPRb–Rn, Ac–Lr
SARC-ZORA-SVPHf–Hg
SARC-ZORA-TZVPRb–Rn, Ac–Lr
SARC-ZORA-TZVPPRb–Rn, Ac–Lr
SARC/JH–Rn, Ac–Lr
SARC2-DKH-QZVLa–Lu
SARC2-DKH-QZV/JKLa–Lu
SARC2-DKH-QZVPLa–Lu
SARC2-DKH-QZVP/JKLa–Lu
SARC2-ZORA-QZVLa–Lu
SARC2-ZORA-QZV/JKLa–Lu
SARC2-ZORA-QZVPLa–Lu
SARC2-ZORA-QZVP/JKLa–Lu

STO-3G

KeywordElement Availability
STO-3GH–I

Sapporo

KeywordElement Availability
Sapporo-DKH3-DZP-2012K–Rn
Sapporo-DKH3-QZP-2012K–Rn
Sapporo-DKH3-TZP-2012K–Rn
Sapporo-DZP-2012H–Xe
Sapporo-QZP-2012H–Xe
Sapporo-TZP-2012H–Xe

Universal (UGBS / HGBS / AHGBS)

KeywordElement Availability
AHGBS-5H–Og
AHGBS-7H–Og
AHGBS-9H–Og
AHGBSP1-5H–Og
AHGBSP1-7H–Og
AHGBSP1-9H–Og
AHGBSP2-5H–Og
AHGBSP2-7H–Og
AHGBSP2-9H–Og
AHGBSP3-5H–Og
AHGBSP3-7H–Og
AHGBSP3-9H–Og
HGBS-5H–Og
HGBS-7H–Og
HGBS-9H–Og
HGBSP1-5H–Og
HGBSP1-7H–Og
HGBSP1-9H–Og
HGBSP2-5H–Og
HGBSP2-7H–Og
HGBSP2-9H–Og
HGBSP3-5H–Og
HGBSP3-7H–Og
HGBSP3-9H–Og
UGBSH–Th, Pu–Am, Cf–Lr

vDZP

KeywordElement Availability
vDZPH–Rn

Footnotes

  • 1. Used with the Def-ECP pseudopotentials (Rb–Lr).
  • 2. Used with the Def2-ECP pseudopotentials (Rb–Rn).
  • 3. Used with the dhf-ECP or dhf-ECP-2c pseudopotentials (Rb–Rn).
  • 4. Used with the HayWadt pseudopotentials (Na–La, Hf–Bi, U–Pu).
  • 5. Valence double-zeta with large-core pseudopotentials. For the respective ECP types per element, see the ORCA or EMSL Basis Set Library.
  • 6. The respective basis sets without core correlation functions, i.e. (aug-)cc-pVXZ(-DK)(/C), are used for H and He.
  • 7. Used with the SK-MCDHF-RSC pseudopotentials (Ca, Cu–Kr, Sr–Xe, Ba, Hf–Ra, U).

External / Custom Basis Sets

OpenQuantum supports three external formats for user-supplied basis sets:

FormatExtension
Gaussian GBS.gbs
Orca BAS.bas
JSON.json

Search order: OPENQUANTUM_BASIS_PATH → basis/ next to executable → basis/ in CWD.

Pure vs Cartesian Harmonics

By default, OpenQuantum uses pure spherical harmonics (5d, 7f, etc.).

ECP Libraries

BASIS
  Library def2-TZVP
  Ecp lanl2dz
END