...
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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 | CD | Choleski Decompositionalgorithm available |
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
RHF | freq | freqRI | gradRI | freq | freq | freq | grad | |
UHF | freq | freqRI | gradRI | grad | freq | freq | grad | |
ROHF | freq | freqRI | gradRI | 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 | xfreqRI | xgradRI | xgradx | grad | num gradRI | ||||||||||||||
MP3 | xfreq | energy | num grad | |||||||||||||||||
MP4+ | xnum grad | x | x | x | energy | num gradx | BR | x | ||||||||||||
CIS | freq | num grad | energy | energy | PW86grad | |||||||||||||||
CI | xgrad | x | num grad | grad | PW91 | x | x | x | xenergy | num gradRI | ||||||||||
CC2 | mPW | xfreqRI | ||||||||||||||||||
CCSDG96 | num freq | xenergyRI | grad | xenergyx | energyx | num gradRI | ||||||||||||||
CCSD+T(CCSD) | PBE | x | x | x | x | xPBE96 | energy | x | O | |||||||||||
CCSD(T) | energyRI | num grad | energy | energy | num gradRIx | x | ||||||||||||||
QCISD | xnum freq | grad | TPSS | xnum gradRI | ||||||||||||||||
QCISD(T) | num grad | RevTPSS | xgrad | xnum gradRI | ||||||||||||||||
CASSCF | freq | BRx | grad | xenergy | grad | num grad |
Method | PKZBGaussian | xTurbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||
---|---|---|---|---|---|---|---|---|---|---|---|
PCM | x | x | LHF | ||||||||
Onsager model | x | x | OEP | x | |||||||
EFP | CS1 | x | x | ||||||||
COSMO | CS2 | x | x | x | x |
Correlation Functionals
Could be used with exchange functionals form table above
x |
MethodFunctional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VWNRHF | xfreqx | num freq | xgrad | xgradx | num grad | grad | |||||||
VWN5UHF | xfreqx | num freq | xgrad | xgradx | num grad | grad | LYP | x | x | x | x | ||
ROHF | freq | num freq | grad | grad | num grad | gradx | |||||||
DFTPL | freq | x | num freqRI | gradRI | grad | num grad | gradRI | freq |
Method | xGaussian | xTurbomole | Molpro | xGAMESS | xNWChem | ORCA | Terachem | ADF | PW91 | ||
---|---|---|---|---|---|---|---|---|---|---|---|
MP2 | freq | num freqRIx | xgradx | energy | x | ||||||
MP3 | freq | PW92energy | x | ||||||||
MP4+ | PZ81 | energy | x | ||||||||
CISOP | freq | x | x | ||||||||
B88CI | x | x | B95 | x||||||||
CC2 | xnum freqRI | x | PBE | x | |||||||
CCSD | xnum freqx | energyRI | x x | energy | energy | TPSS | x | x||||
CCSD+T(CCSD) | x | xenergy | |||||||||
CCSD(T)RevTPSS | xenergyRI | xenergy | |||||||||
QCISD | num freq | KCIS | x | ||||||||
QCISD(T) | BRC | x | |||||||||
PKZBCASSCF | xfreq | energy |
...
...
Could be used with correlation functionals from table below
Functional |
---|
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
VSXCS | x | x | x | x | x | HCTH/* | x | x | xx | |||
Xa | x | tHCTH | x | x | ||||||||
B | x | x | x | x | x | x | M06Lx | x | ||||
BR | x | |||||||||||
M08 PW86 | x | x | x | |||||||||
B97DPW91 | x | x | x | x | x | x | ||||||
mPWBW | x | x | x | x | ||||||||
G96SOGGA | x | x | x | x | x | |||||||
PBE | x | x | SOGGA11x | x | x | x | x | x | ||||
PBE96 | M11L | x | x | x | ||||||||
O | x | x | x | x | x | |||||||
MN12LTPSS | x | x | x | |||||||||
N12RevTPSS | x | x | x | |||||||||
BRx | x | THGFL | ||||||||||
PKZB | x | THGFCO | ||||||||||
PBEh | x | TH1 | ||||||||||
LHF | x | x | x | |||||||||
TH2OEP | x | x | ||||||||||
TH3CS1 | x | |||||||||||
TH4CS2 | x |
Functionals which include of Hartree-Fock exchange with DFT exchange-correlation
HTBS | x | |||||||||
BEE | ||||||||||
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | ||
---|---|---|---|---|---|---|---|---|---|---|
B3LYP | x | x | x | xB3P86 | x |
Correlation Functionals
Could be used with exchange functionals from table above
Functional | xGaussian | Turbomole | Molpro | GAMESS | NWChem | B3PW91ORCA | xTerachem | ADF | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VWN | x | x | x | x | x | B1LYPx | x | x | |||||||
VWN5 | x | x | x | x | x | x | x | ||||||||
LYP | x | x | x | x | x | x | x | x | |||||||
PL | B1B95 | x | |||||||||||||
P86B97 | x | x | x | x | x | x | |||||||||
B98PW91 | x | x | x | x | x | x | |||||||||
PW92 | B971 | x | x | ||||||||||||
PZ81 | B972 | x | |||||||||||||
OP | PBE1PBE | x | x | x | |||||||||||
B88 | PBE0 | x | x | x | |||||||||||
HSEH1PBE (HSE06)B95 | x | x | x | x | |||||||||||
PBEh1PBEPBE | x | x | x | x | x | x | x | x | |||||||
O3LYPTPSS | x | x | x | x | x | x | |||||||||
TPSShRevTPSS | xx | x | x | ||||||||||||
BMKKCIS | x | x | |||||||||||||
M05BRC | x | x | x | x | |||||||||||
M052XPKZB | x | x | x |
Exchange-Correlation Functionals
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
VSXC | M06x | x | x | x | |||||
HCTH/* | x | x | x | x | |||||
tHCTH | x | x | x | x||||||
M062XM06L | x | xx | x | ||||||
M08 | xx | x | |||||||
X3LYPB97D | x | x | |||||||
BW | BHandH | x | x | ||||||
SOGGA | x | BHandHLYPx | x | ||||||
SOGGA11 | x | x | x | x | |||||
APFDM11L | x | x | |||||||
HISSbPBEMN12L | x | ||||||||
M11N12 | x | x | x | ||||||
THGFL | SOGGA11X | x | x | x | |||||
THGFCO | N12SX | x | |||||||
TH1 | MN12SX | x | |||||||
TH2 |
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
APFD | xx | ||||||||||||||
TH3 | B97D | x | xx | B97D3 | x|||||||||||
TH4 | wB97xD | x | |||||||||||||
DFT-D2, DFT-D3 correcion | x | x | x | x |
...
Functionals which include of Hartree-Fock exchange with DFT exchange-correlation
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||
---|---|---|---|---|---|---|---|---|---|---|---|
LC-wPBEB3LYP | x | x | x | x | x | x | x | ||||
CAM-B3LYPB3P86 | x | xx | |||||||||
wB97XDB3PW91 | x | x | |||||||||
wB97XB1LYP | x | x | x | wB97 | x | ||||||
B1B95 | x | LC-BLYP | x | ||||||||
B97 | x | x | x | x | x | x | |||||
B98 | x | LC-PBE0 | x | x | |||||||
B971 | x | LC-PBE | |||||||||
B972 | x | BNL | |||||||||
PBE1PBE | x | LC-wPBEh | |||||||||
PBE0 | x | x | x | x | x | x | x | ||||
HSEH1PBE (HSE06) | HSE03 | x | x | ||||||||
HSE06PBEh1PBE | x | x |
...
O3LYP | x | Method | Gaussian | Turbomole | Molpro | x | GAMESSNWChem | |
TPSSh | Terachemx | ADFx | PCMx | x | x | |||
TPSS0 | Onsager model | x | ||||||
BMK | x | x | ||||||
M05EFP | x | x | x | x | ||||
M052X | x | COSMO | x | x | x | |||
M06 | x | x |
x | x | x | |||||||
M06L | x | x | x | x | |||||
M06HF | x | x | x | x | |||||
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
RHF | freq | num freqRI | grad | grad | num grad | grad | UHF | x | freq|
M062X | num freqRIx | gradgradxnum grad | x | gradx | x | ||||
M08 | freqnum freqRI | grad | x | gradxnum grad | xgrad | ||||
DFTX3LYP | freqxnum freqRI | gradxnum grad | gradx | freq | x |
BHandH | x | x | x | |||||
BHandHLYP | x | |||||||
Basis set type | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
GTO | xx | xx | xx | |||||
APFD | x | STO | ||||||
HISSbPBE | x | x | PW | |||||
M11 | x | x | x |
In table below basis sets native for software package are listed. More could be obtained from EMSL Basis Set Exchange.
SOGGA11X | x | x | x | |||||||
N12SX | x | |||||||||
Basis set | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | ||
---|---|---|---|---|---|---|---|---|---|---|
3-21G | H-Xe (+)||||||||||
MN12SX | x | 6-21G | H-Cl (*,**) |
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
APFD | x | |||||||||||
4-31G | H-Ne (*,**) | |||||||||||
6-31G | H-Kr (*,**,+,++)||||||||||||
B97D | x | x | x | 6-311G | H-Kr (*,**,+,++)x | |||||||
B97D3 | x | x | D95 | |||||||||
wB97xD | x | H-Cl (without Na and Mg;*,**,+,++)D95V | H-Ne (*,**,+,++) | |||||||||
DFT-D2, DFT-D3 correcion | x | x | x | x | x | LanL2DZx | H, Li-La, Hf-Bi||||||
SSB-D | (aug-)cc-pVDZ | (H-Ar, Sc-Kr), H-Ar, Ca-Krx | ||||||||||
S12g | ||||||||||||
(aug-)cc-pVTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | |||||||||||
x |
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |||
---|---|---|---|---|---|---|---|---|---|---|---|
LC-wPBE | x | (aug-)cc-pQTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Krx | x | (aug-)cc-pV5Z | (H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr||||||
CAM-B3LYP | x | x | x | x | x | (aug-)cc-pV5Z | (H, B-O),H, B-Nex | ||||
wB97XD | x | x | x | SV and SVP | |||||||
wB97X | x | H-Krx | x | x | TZV and TZVP | H-Kr||||||
wB97 | x | x | x | QZVP | 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 | |||||||
(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 | H, B, C, N, O, F | ||||||||||
IGLO-II, IGLO-III | H-La, Hf-RnH,C,N,O,F, Al, Si, P, S, Cl | H,C,N,O,F, Al, Si, P, S, Cl | ||||||||||
def2-SVPD | Def2 | H- | SV/SVPRn | 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 |