...
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 | 2.5.41 | 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 |
...
Symbol | Meaning | ||
---|---|---|---|
energy | electronic energy calculations only | ||
grad | analytic algorithm of computing gradients | ||
num grad | numerical differentiation for computing gradients | ||
freq | analytic algorithm of computing vibrational frequencies | ||
num freq | numerical differentiation for computing vibrational frequencies | ||
RI | Resolution of Identity/Density Fitting algorithm available | CDCholeski Decomposition algorithm available |
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
RHF | freq | freqRI | grad | freq | freq | freq | grad | |
UHF | freq | freqRI | grad | grad | freq | freq | grad | |
ROHF | freq | freqRI | grad | freq | grad | freq | grad | |
DFT | freqRI | freqRI | gradRI | grad | freq | freqRI | grad | freq |
Could be used with correlation functionals form table below
MethodFunctional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | S||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MP2 | xfreq | freqRI | gradRI | grad | grad | num gradRI | ||||||||
MP3 | xfreq | energy | num grad | |||||||||||
MP4+ | xnum grad | energy | num grad | |||||||||||
PW91CIS | xfreq | num grad | energy | energy | grad | |||||||||
mPWCI | xgrad | num grad | grad | energy | num gradRI | |||||||||
G96CC2 | xfreqRI | |||||||||||||
PBECCSD | xnum freq | energyRI | grad | energy | energy | num gradRI | O | x|||||||
CCSD+T(CCSD) | energy | TPSS | x | |||||||||||
CCSD(T) | energyRI | num grad | energy | energy | num gradRI | |||||||||
RevTPSSQCISD | xnum freq | grad | num gradRI | BRx | ||||||||||
QCISD(T) | num gradx | grad | num gradRI | |||||||||||
PKZBCASSCF | xfreq | grad | energy | grad | num grad |
Method | xGaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|
Correlation Functionals
Could be used with exchange functionals form table above
PCM | ||||||||||||||
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VWN | x | x | ||||||||||||
VWN5Onsager model | x | LYP | ||||||||||||
EFP | x | PL | x | |||||||||||
COSMO | x | x | P86 | x | x | |||||||||
PW91 | x | |||||||||||||
x |
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
RHF | freq | num freq | grad | grad | num grad | grad | B95 | x | |||||
UHF | freq | num freq | grad | PBEgrad | xnum grad | grad | |||||||
ROHF | freq | num freq | grad | TPSSgradx | num grad | grad | |||||||
DFT | freq | num freqRI | gradRI | grad | num grad | gradRI | RevTPSS | x | freq |
Method | Gaussian | Turbomole | KCISMolpro | xGAMESS | NWChem | ORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
MP2 | freq | num freqRI | grad | energy | |||||
BRCMP3 | xfreq | energy | PKZB | x||||||
MP4+ | energy |
...
Functional | ||||||||||
CIS | Gaussianfreq | TurbomoleMolpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||
CI | x||||||||||
CC2 | xnum freqRI | |||||||||
CCSD | xnum freq | energyRI | energy | energy | M06L | x|||||
CCSD+T(CCSD) | energy | B97D | x | |||||||
CCSD(T) | energyRI | energy | ||||||||
SOGGA11QCISD | xnum freq | M11L | ||||||||
QCISD(T) | x | |||||||||
MN12LCASSCF | xfreq | energy | ||||||||
N12 | x |
Could be used with correlation functionals from table below Functionals which include of Hartree-Fock exchange with DFT exchange-correlation
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||
---|---|---|---|---|---|---|---|---|---|---|---|
B3LYPS | x | x | x | x | x | x | x | x | |||
B3P86Xa | x | x | x | ||||||||
B3PW91B | x | x | x | x | x | x | x | x | |||
BR | B1LYP | x | |||||||||
PW86 | B1B95 | x | x | x | |||||||
PW91 | B98 | x | x | x | x | x | x | ||||
B971mPW | x | x | x | ||||||||
B972G96 | x | x | x | x | x | ||||||
PBE1PBEPBE | x | x | x | x | x | x | x | HSEH1PBE (HSE06) | x | ||
PBE96 | x | x | x | x | |||||||
PBEh1PBEO | x | x | x | x | x | ||||||
OLYPTPSS | x | x | x | ||||||||
TPSShRevTPSS | x | x | x | ||||||||
BMKBRx | x | ||||||||||
M05PKZB | x | ||||||||||
M052XPBEh | x | ||||||||||
LHF | M06 | x | x | x | |||||||
OEP | M06HF | x | |||||||||
CS1 | M062X | x | |||||||||
CS2 | X3LYP | x | |||||||||
HTBS | BHandH | xx | BHandHLYP | ||||||||
BEE | APFD | x |
Correlation Functionals
Could be used with exchange functionals from table above
Functional | Gaussian | Turbomole | Molpro | GAMESS | HISSbPBENWChem | xORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
VWN | x | x | x | x | x | x | x | x | |
VWN5 | M11x | x | x | x | x | x | x | ||
LYP | x | x | x | x | x | x | x | x | |
N12SXPL | x | ||||||||
MN12SXP86 | x | x | x | x | x |
...
PW91 | Functionalx | GaussianTurbomole | x | Molprox | GAMESSx | x | NWChemORCA | x | ||
PW92 | ADFAPFD | x | x | |||||||
PZ81 | B97D | x | ||||||||
OP | B97D3 | x | x | x | ||||||
B88 | x | wB97xD | x | |||||||
B95 | x | DFT-D2, DFT-D3 correcion | x | x | x | |||||
PBE |
x | x | x | x | x | x | x | x | ||
TPSS | x | ||||||||
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
LC-wPBE | x | x | x | x | CAM-B3LYP | x | |||
RevTPSS | x | x | x | ||||||
KCIS | x | ||||||||
wB97XBRC | x | ||||||||
wB97PKZB | x | LC |
Exchange-
...
Correlation Functionals
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA |
---|
Terachem | ADF | |||||||
---|---|---|---|---|---|---|---|---|
VSXC | x | x | ||||||
HCTH/* | ||||||||
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
PCM | x | x | x | x | ||||
Onsager modeltHCTH | x | |||||||
M06LEFP | x | x | x | |||||
M08 | x | COSMOx | x | |||||
B97D | x | x |
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
RHF | freq | num freqRI | grad | grad | num grad | grad | ||
UHF | freq | num freqRI | grad | grad | num grad | grad | ||
ROHF | freq | num freqRI | grad | grad | num grad | grad | ||
DFT | freq | num freqRI | grad | num grad | grad | freq |
BW | x | |||||||
SOGGA | x | x | x | |||||
SOGGA11 | x | x | x | x | ||||
M11L | x | x | ||||||
MN12L | x | |||||||
N12 | x | |||||||
THGFL | x | |||||||
Basis set type | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
GTO | x | x | x | x | x | x | x | |
THGFCO | x | x | PW | |||||
TH1 | x |
In table below basis sets native for software package are listed. More could be obtained from EMSL Basis Set Exchange.
TH2 | x | |||||||||||
Basis set | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
3-21G | H-Xe (+) | |||||||||||
TH3 | 6-21G | H-Cl (*,**)x | ||||||||||
TH4 | 4-31G | H-Ne (*,**) | x | 6-31G | H-Kr (*,**,+,++) |
Functionals which include of Hartree-Fock exchange with DFT exchange-correlation
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
B3LYP | x | x | x | x | x | x | x | ||
B3P86 | x | x | |||||||
6-311G | H-Kr (*,**,+,++) | ||||||||
D95 | H-Cl (without Na and Mg;*,**,+,++) | ||||||||
D95V | H-Ne (*,**,+,++) | ||||||||
B3PW91 | x | x | |||||||
B1LYP | x | x | x | ||||||
B1B95 | x | x | |||||||
B97 | x | x | x | x | x | ||||
B98 | x | x | x | ||||||
B971 | x | ||||||||
B972 | x | ||||||||
PBE1PBE | x | ||||||||
PBE0 | x | x | x | x | x | x | x | ||
HSEH1PBE (HSE06) | x | ||||||||
PBEh1PBE | x | ||||||||
O3LYP | x | x | |||||||
TPSSh | x | x | x | x | x | ||||
TPSS0 | x | ||||||||
BMK | x | x | |||||||
M05 | x | x | x | x | |||||
M052X | x | x | x | ||||||
M06 | x | x | x | x | x | ||||
M06L | x | x | x | x | |||||
M06HF | x | x | x | x | x | ||||
M062X | x | x | x | x | x | ||||
M08 | x | x | x | ||||||
X3LYP | x | x | x | x | |||||
BHandH | x | x | x | ||||||
BHandHLYP | x | x | x | x | |||||
APFD | x | ||||||||
HISSbPBE | x | ||||||||
M11 | x | x | x | ||||||
SOGGA11X | x | x | x | ||||||
N12SX | x | ||||||||
MN12SX | x |
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
APFD | x | |||||||
B97D | x | x | x | x | ||||
B97D3 | x | x | ||||||
wB97xD | x | |||||||
DFT-D2, DFT-D3 correcion | x | x | x | x | x | x | ||
SSB-D | x | |||||||
S12g | 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 | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
STO-nG | H-Xe | H-Ne | H-Xe | H-I | H-Cd | ||||||||||
3-21G | H-Xe (+) | H-Ar | H-Te | H-Xe | H-Xe | H-Xe | H-Cs | ||||||||
6-21G | H-Cl (*,**) | H-Ar | H-Zn | H-Cl | |||||||||||
4-31G | H-Ne (*,**) | H-Ne, P-Cl | H-Cl | H-Ar | |||||||||||
6-31G | H-Kr (*,**,+,++) | H-Ar (*) | H-Kr | H-Ca | H-Zn | ||||||||||
6-311G | H-Kr (*,**,+,++) | 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 | H-Hg | H-Kr | H-Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | H-Kr | H-Kr | H-Kr | ||||||||
(aug-)cc-pVQZ | (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-pV5Z | (H-Na, Al-Ar Sc-Kr), H-Ar, Ca-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 | LanL2DZ | H, Li-La, Hf-Bi | ||||||||
(aug-)cc-pVDZpCV6Z | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | H-Ar | B-Ar | (aug-)cc-pVTZ | (H-Ar, Sc-Kr), H-Ar, Ca-|||||||||||
SV and SVP | H-Kr | H-Kr | H-Kr | ||||||||||||
(aug-)cc-pQTZ | (H-Ar, Sc-Kr), H-Ar, Ca-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 | (aug-)cc-pV5Z | (H-Na, Al-Ar Sc-Kr), H-Ar, Ca-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 | (aug-)cc-pV5Z | (H, B-O),H, B-Ne | |||||||||
SV and SVPdef2-QZVP/QZVPP | H- | KrLa, Hf-Rn | H-Rn | H-Rn | H-Rn | TZV and TZVP | H-Kr|||||||||
EPR-II, EPR-III | H, B, C, N, O, F | H, B, C, N, O, F | QZVP | H-La, Hf-Rn||||||||||||
IGLO-II, IGLO-III | Def2-SV/SVP | H,C,N,O,F, Al, Si, P, S, Cl | H,C,N,O,F, Al, Si, P, S, Cl | ||||||||||||
def2-SVPD | H-Rn | H | 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 |