...
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 | x | x | x | x | x | x | x | x | |||||
MP2 | freq | freqRI | num gradRI | ||||||||||
MP3 | freq | energy | XA | xx | x | ||||||||
MP4+ | Bnum grad | xenergy | xx | x | x | x | x | x | |||||
CISBR | freq | x | |||||||||||
CIPW86 | grad | x | xnum gradRI | x | |||||||||
CC2PW91 | xfreqRI | x | x | x | x | x | |||||||
CCSDmPW | num freqx | energyRI | num gradRI | x | x | G96 | x|||||||
CCSD+T(CCSD) | x | x | x | x | |||||||||
CCSD(T) | PBE | energyRI | xx | x | xnum gradRIx | x | x | x | |||||
QCISD | num freq | PBE96xnum gradRI | x | x | O | x | |||||||
QCISD(T) | num grad | num gradRI | x | x | |||||||||
CASSCF | xfreq | x | TPSS | x |
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
PCM | x | x | RevTPSS | ||||||
Onsager model | x | ||||||||
EFP | x | ||||||||
COSMO | x | x | x | x | x |
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
RHF | freq | num freq | grad | grad | num grad | grad | ||
UHF | freq | num freq | grad | grad | num grad | grad | ||
ROHF | freq | num freq | grad | grad | num grad | grad | ||
DFT | freq | num freqRI | gradRI | grad | num grad | gradRI | freq |
Could be used with correlation functionals form table below
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
S | x | x | x | x | x | x | x | x | |
XA | x | x | x | x | |||||
B | x | x | BRxx | x | x | x | x | x | |
BR | PKZB | x | |||||||
PW86 | PBEh | x | x | x | |||||
PW91 | LHF | x | x | x | x | x | x | ||
mPWOEP | x | x | x | x | |||||
CS1G96 | x | x | x | x | x | CS2 | |||
PBE | x | x | x | x | x | x | x | HTBSx | |
PBE96 | x | x | BEEx | ||||||
O | x | x | x | x |
Correlation Functionals
...
Functional | x | Gaussian|||||||||
TPSS | Turbomolex | MolproGAMESS | NWChem | ORCA | Terachem | ADFx | VWNx | |||
---|---|---|---|---|---|---|---|---|---|---|
RevTPSS | x | x | xx | x | x | x | ||||
BRx | x | xx | x | x | x | x | ||||
PKZB | x | xx | x | x | x | x | x | |||
PLPBEh | x | |||||||||
LHF | P86 | x | x | x | ||||||
OEP | x | x | x | PW91 | x | |||||
CS1 | xx | x | x | PW92 | ||||||
CS2 | x | x | PZ81 | |||||||
HTBS | OP | xx | ||||||||
BEE | x | B88 | x | x |
Correlation Functionals
Could be used with exchange functionals form table above
Functional | B95Gaussian | xTurbomole | Molpro | x | GAMESS | xNWChem | ORCA | Terachem | xADF |
---|---|---|---|---|---|---|---|---|---|
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 | |
KCISPL | x | ||||||||
BRCP86 | x | x | x | x | x | ||||
PKZBPW91 | x | x | x | x | x |
Exchange-Correlation Functionals
x | |||||||||||
PW92 | x | x | |||||||||
PZ81 | |||||||||||
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||
---|---|---|---|---|---|---|---|---|---|---|---|
VSXC | x | x | |||||||||
OP | HCTH/*x | x | x | x | |||||||
B88 | tHCTH | x | x | ||||||||
B95 | x | x | x | x | |||||||
PBEM06L | x | x | x | x | x | x | x | x | |||
TPSSM08 | x | x | x | x | x | x | |||||
B97DRevTPSS | x | x | BW | x | |||||||
KCIS | x | SOGGA | |||||||||
BRC | xx | SOGGA11 | x | x | |||||||
PKZB | x | M11L | x | x |
Exchange-Correlation Functionals
Functional | MN12LGaussian | xTurbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
VSXC | x | x | |||||||
HCTH/* | THGFLx | x | x | x | |||||
tHCTH | THGFCOx | x | |||||||
TH1M06L | x | x | |||||||
TH2M08 | x | ||||||||
B97DTH3 | x | x | |||||||
TH4BW | x |
Functionals which include of Hartree-Fock exchange with DFT exchange-correlation
SOGGA | x | x | x | ||||||||
SOGGA11 | |||||||||||
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||
---|---|---|---|---|---|---|---|---|---|---|---|
B3LYP | xx | x | x | x | x | x | |||||
M11L | x | x | |||||||||
MN12L | x | x | |||||||||
B1LYPN12 | x | x | |||||||||
THGFL | xB1B95 | x | |||||||||
THGFCO | xB97 | x | x | x | x | ||||||
TH1 | xB98 | x | x | x | |||||||
TH2 | B971 | x | |||||||||
TH3 | B972 | x | |||||||||
TH4 | PBE1PBE | x |
Functionals which include of Hartree-Fock exchange with DFT exchange-correlation
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||
---|---|---|---|---|---|---|---|---|---|---|---|
B3LYP | PBE0x | x | x | x | x | x | x | ||||
B3P86 | x | x | |||||||||
B3PW91 | x | x | |||||||||
O3LYPB1LYP | x | x | x | ||||||||
TPSShB1B95 | xx | x | x | x | |||||||
TPSS0B97 | x | x | x | x | x | ||||||
BMKB98 | x | x | x | ||||||||
M05B971 | x | x | x | x | |||||||
M052XB972 | x | x | x | ||||||||
M06PBE1PBE | x | x | x | x | x | M06L | |||||
PBE0 | x | x | x | M06HFx | x | x | x | ||||
HSEH1PBE (HSE06) | x | x | M062X | x | x | ||||||
PBEh1PBE | x | x | M08 | x | |||||||
O3LYP | x | X3LYP | x | ||||||||
TPSSh | x | x | x | x | BHandHx | ||||||
TPSS0 | x | ||||||||||
BMK | x | BHandHLYP | x | ||||||||
M05 | x | x | APFDx | x | |||||||
HISSbPBEM052X | x | x | x | ||||||||
M11M06 | x | x | x | x | x | ||||||
M06L | x | SOGGA11Xx | x | x | |||||||
M06HF | x | x | N12SX | x | x | x | |||||
M062X | x | x | MN12SXx | x | x | ||||||
M08 | x | x | x |
...
X3LYP | Functionalx | GaussianTurbomole | Molpro | x | GAMESSNWChem | ORCAx | TerachemADF | x | ||
---|---|---|---|---|---|---|---|---|---|---|
BHandH | x | x | x | |||||||
BHandHLYP | x | B97D | x | x | x | |||||
APFD | x | x | ||||||||
HISSbPBE | x | x | ||||||||
wB97xDM11 | x | x | x | |||||||
DFT-D2, DFT-D3 correcionSOGGA11X | xx | x | x | |||||||
N12SX | x | SSB-D|||||||||
MN12SX | x | S12gx |
...
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
LC-wPBEAPFD | x | x x | |||||||||||
CAM-B3LYPB97D | x | x | xx | xx | x | ||||||||
wB97XDB97D3 | x | x | x | ||||||||||
wB97XwB97xD | x | x | x | x | wB97 | x | x | ||||||
DFT-D2, DFT-D3 correcion | x | x | LC-BLYP | x | x | x | xx | ||||||
SSB-D | LC-PBE0 | x | x | ||||||||||
S12g | LC-PBE | x |
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
LC-wPBE | x | ||||||||||||
BNL | x | ||||||||||||
LC-wPBEh | x | HSE03 | x | x | |||||||||
CAM-B3LYP | x | x | HSE06x | x | x | x | |||||||
wB97XD | x |
...
x | Method | x | Gaussian||||||||||||||
wB97X | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | PCM | x | x | x | x | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
wB97 | x | x | x | x | ||||||||||||
LC-BLYPEFP | x | x | x | x | ||||||||||||
LC-PBE0COSMO | x | x | x | xx | x |
LC-PBE | x | |||||||
BNL | x | |||||||
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
RHF | freq | num freqRI | grad | grad | num grad | grad|||
LC-wPBEh | freqnum freqRI | grad | grad | num gradxgrad | ||||
HSE03 | freqx | num freqRIgrad | grad | num gradxgrad | ||||
DFTHSE06 | freqxnum freqRI | grad | num gradxgrad | freq |
Basis set type | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
GTO | x | x | x | x | x | x | x | |
STO | x | |||||||
PW | x |
...