...
HPC Centre | Gaussian | Turbomole | GAMESS | NWChem | ORCA | Terachem | ADF | CFOUR | CP2K | CPMD | Crystal09 | Dalton | DFT-D3 | Molcas | Molpro | MOPAC | Quantum Espresso | Siesta |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ACK CYFRONET AGH | 09.D1 | 6.6 | 20122013.R2R1 | 6.3 | 1.5 | 2013.01 | 1.0 | 2.45.1 | 3.1317.21 | 2013.1 | 3.0.2 | 2012.1.013 | 5.0.23 | 3.2 | ||||
ICM UW | 09.D1 | 2012.R2 | 1.0 | ? | ||||||||||||||
PSNC | 09.D1 | 2009.R3 | 6.0 | 1.0 | 3.13.2 | 5.0.3 | ||||||||||||
CI TASK | 09.D1 | 2012.R2 | 6.1.1 | 1.0 | 2.0 | 5.0.3 | ||||||||||||
WCSS | 09.D1 | 6.6 | 2013.R1 | 6.35 | 3.0.1? | 2013.01 | 1.0 | 2.5.1 | 3.13.2 | 2.0.1 | 2013 | 7.8 | 2012.1.5 | 7.1 | 3.0-rc2 |
...
Could be used with correlation functionals form from table below
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
S | x | x | x | x | x | x | x | x |
XAXa | x | x | x | |||||
B | x | x | x | x | x | x | x | x |
BR | x | |||||||
PW86 | x | x | x | |||||
PW91 | x | x | x | x | x | x | ||
mPW | x | x | x | |||||
G96 | x | x | x | x | x | |||
PBE | x | x | x | x | x | x | x | x |
PBE96 | x | x | x | |||||
O | x | x | x | x | x | |||
TPSS | x | x | x | |||||
RevTPSS | x | x | x | |||||
BRx | x | |||||||
PKZB | x | |||||||
PBEh | x | |||||||
LHF | x | x | x | |||||
OEP | x | |||||||
CS1 | x | |||||||
CS2 | x | |||||||
HTBS | x | |||||||
BEE | x |
...
Could be used with exchange functionals form from table above
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
VWN | x | x | x | x | x | x | x | x |
VWN5 | x | x | x | x | x | x | x | |
LYP | x | x | x | x | x | x | x | x |
PL | x | |||||||
P86 | x | x | x | x | x | |||
PW91 | x | x | x | x | x | x | ||
PW92 | x | x | ||||||
PZ81 | x | |||||||
OP | x | x | x | |||||
B88 | x | x | ||||||
B95 | x | x | x | x | ||||
PBE | x | x | x | x | x | x | x | x |
TPSS | x | x | x | x | x | x | ||
RevTPSS | x | x | x | |||||
KCIS | x | |||||||
BRC | x | |||||||
PKZB | x |
...
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
LC-wPBE | x | x | x | |||||
CAM-B3LYP | x | x | x | x | x | x | ||
wB97XD | x | x | x | |||||
wB97X | x | x | x | x | ||||
wB97 | x | x | x | x | ||||
LC-BLYP | x | x | x | x | ||||
LC-PBE0 | x | x | ||||||
LC-PBE | x | |||||||
BNL | x | |||||||
LC-wPBEh | x | |||||||
HSE03 | x | x | ||||||
HSE06 | x | x |
Types of basis sets
Basis set type | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
GTO | x | x | x | x | x | x | x | |
STO | x | |||||||
PW | x |
In table below basis sets native for software package are listed. More could be obtained from EMSL Basis Set Exchange.
Basis set | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
STO-nG | H-Xe | (+)H-Ne | H-Xe | H-I | H-Cd | |||||||||||||
3 | 6-21G | H-Xe (+) | H-Ar | H-Te | H-Xe | H-Xe | H-Xe | H-Cs | ||||||||||
6-21G | H-Cl | Cl (*,**)4-31G | H-Ne(*,**) | H-Ar | H-Zn | H-Cl | ||||||||||||
64-31G | H- | KrNe (*,** | ,+,++) | H-Ne, P-Cl | H-Cl | H-Ar | ||||||||||||
6-311G31G | H-Kr (*,**,+,++) | H-Ar (*) | H-Kr | H-Ca | D95 | H-Zn | ||||||||||||
6-311G | H- | ClKr ( | without Na and Mg;*,**,+,++) | H-Ar, Ga-Kr (*,**) | H-Ne | H-I | H-Kr | |||||||||||
D95 | H-Cl (without Na and Mg;*,**,+,++) | H-Al | H-Cl | H-Cl | ||||||||||||||
D95V | H-Ne (*,**,+,++) | H,Li, Be-Ne, Al-Cl, K-Kr | H-Ne | |||||||||||||||
LanL2DZ | H, Li-La, Hf-Bi | K-Au | H, Li-La, Hf-Bi | H, Li-La, Hf-Bi | ||||||||||||||
(aug-)cc-pVDZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | H-Hg | H-Kr | H-Li, Be-Ne, Na-Ar, K-Ca | H-Kr | H-Kr | H-Zn | |||||||||||
(aug-)cc-pVTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | |||||||||||||||||
(aug-)cc-pQTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | |||||||||||||||||
H-Hg | H-Kr | H-Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | H-Kr | H-Kr | H-Kr | |||||||||||||
(aug-)cc-pV5ZpVQZ | (H- | NaAr, | Al-ArSc-Kr), H-Ar, Ca-Kr | H-Hg | H-Kr | H-Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | H-Kr | H-Kr | H-Kr | |||||||||
(aug-)cc-pV5Z | (H | , B-O-Na, Al-Ar Sc-Kr), H-Ar, | BCa- | NeKr | ||||||||||||||
SV and SVP | H-Kr | |||||||||||||||||
H-Hg | H-Kr | H-Li, Be-Ne, Na-Ar, K-Ca | H-Kr | H-Kr | H-Kr | |||||||||||||
(aug-)cc-pV6Z | (H, B-O),H, B-Ne | H-Li, Be-Ne, Na-Ar, K-Ca | H-Ar | H-Ar | ||||||||||||||
(aug-)cc-pCVDZ | H-Kr | H-Kr | H-Ar | Li-Ar | H-Ar | H-Zn | ||||||||||||
(aug-)cc-pCVTZ | H-Kr | H-Kr | H-Ar | Li-Ar | H-Ar | H-Kr | ||||||||||||
(aug-)cc-pCVQZ | H-Kr | H-Kr | H-Ar | Li-Ar | H-Ar | H-Zn | ||||||||||||
(aug-)cc-pCV5Z | H-Kr | H-Kr | H-Ne | B-Ar | H-Ne | |||||||||||||
(aug-)cc-pCV6Z | H-Ar | B-Ar | ||||||||||||||||
SV and SVP | H-Kr | H-Kr | H-Kr | H-Kr | H-Ar | H-Ne | ||||||||||||
TZV and TZVP | H-Kr | H-Kr | H-Kr | H, Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | H-Kr | H-Ar | H-Ne | |||||||||||
QZVP | H-La, Hf-Rn | H-Kr | H-Kr | H-Ar | ||||||||||||||
def2-SV/SVP | H-La, Hf-Rn | H-Rn | H-Rn | H-Rn | ||||||||||||||
def2-TZVP/TZVPP | H-La, Hf-Rn | H-Rn | H-Rn | H-Rn | ||||||||||||||
def2-QZVP/QZVPP | H-La, Hf-Rn | H-Rn | H-Rn | H-Rn | ||||||||||||||
EPR-II, EPR-III | H, B, C, N, O, F | TZV and TZVP | H-Kr | H, B, C, N, O, F | QZVP | H|||||||||||||
IGLO- | LaII, | HfIGLO- | RnIII | H,C,N,O,F, Al, Si, P, S, Cl | H,C,N,O,F, Al, Si, P, S, Cl | |||||||||||||
def2-SVPD | Def2-SV/SVP | H-Rn | H- | La, Hf-Rn | H-Rn | |||||||||||||
def2-TZVPD/TZVPPD | Def2-TZVP/TZVPP | H-Rn | H- | La, Hf-Rn | H-Rn | |||||||||||||
def2-QZVPD/QZVPPD | Def2-QZVP/QZVPP | H-Rn | H | -La, Hf-Rn | H-Rn |