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Quantum Chemistry packages comparison

Software packages availability

Information about the newest  quantum chemistry software versions available on PL-Grid clusters. See also PL-Grid Infrastructure - scientific software availability.

HPC CentreGaussianTurbomoleGAMESSNWChemORCATerachemADFCFOURCP2KCPMDCrystal09DaltonDFT-D3MolcasMolproMOPACQuantum EspressoSiesta
ACK CYFRONET AGH09.D16.562012.R26.3 1.52013.011.02.43.13.2 2013.13.0.2 2012.1.0 5.0.23.2
ICM UW09.D1 2012.R2?   1.0       ?  
PSNC09.D1 2009.R36.0   1.0 3.13.2      

5.0.3

 
CI TASK09.D1 2012.R26.1.1   1.0   2.0    5.0.3 
WCSS09.D16.562013.R16.33.0.1? 2013.011.02.5.13.13.22.0.12013 7.82012.1.57.1 3.0-rc2

...

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqfreqRIgradfreqfreqfreqgrad 
UHFfreqfreqRIgradgradfreqfreqgrad 
ROHFfreqfreqRIgradfreqgradfreqgrad 
DFTfreqfreqRI gradfreq gradfreqgradfreq

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sx       
XAx       
Bx       
PW91x       
mPWx       
G96x       
PBEx       
Ox       
TPSSx       
RevTPSSx       
BRxx       
PKZBx       
PBEhx       

 

Correlation Functionals

Could be used with exchange functionals form table above  

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNx       
VWN5x       
LYPx       
PLx       
P86x       
PW91x       
B95x       
PBE

x

       
TPSSx       
RevTPSSx       
KCISx       
BRCx       
PKZBx       


Exchange-Correlation Functionals 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx       
HCTH/*x       
tHCTHx       
M06Lx       
B97Dx       
SOGGA11x       
M11Lx       
MN12Lx       
N12x       

Hybrid Functionals

Functionals which include of Hartree-Fock exchange with DFT exchange-correlation

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPx       
B3P86x       
B3PW91x       
B1LYPx       
B1B95x       
B98x       
B971x       
B972x       
PBE1PBEx       
HSEH1PBE (HSE06)x       
PBEh1PBEx       
OLYPx       

TPSSh

x       
BMKx       
M05x       
M052Xx       
M06x       
M06HFx       
M062Xx       
X3LYPx       
BHandHx       
BHandHLYPx       
APFDx       
HISSbPBEx       
M11x       
SOGGA11Xx       
N12SXx       
MN12SXx       

Functionals including dispersion

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFDx       
B97Dx       
B97D3x       
wB97xDx       
DFT-D2, DFT-D3 correcionx       

Long range corrected functionals

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx       
CAM-B3LYPx       
wB97XDx       
wB97Xx       
wB97x       
LC-BLYPx       freq


Methods of solvents or environment treatment  

...

Basis setGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
3-21GH-Xe (+)       
6-21GH-Cl (*,**)       
4-31GH-Ne (*,**)       
6-31GH-Kr (*,**,+,++)       
6-311GH-Kr (*,**,+,++)       
D95H-Cl (without Na and Mg;*,**,+,++)       
D95VH-Ne (*,**,+,++)       
LanL2DZH, Li-La, Hf-Bi       
(aug-)cc-pVDZ(H-Ar, Sc-Kr), H-Ar, Ca-Kr       
(aug-)cc-pVTZ(H-Ar, Sc-Kr), H-Ar, Ca-Kr       
(aug-)cc-pQTZ(H-Ar, Sc-Kr), H-Ar, Ca-Kr       
(aug-)cc-pV5Z(H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr        
(aug-)cc-pV5Z(H, B-O),H, B-Ne       
SV and SVPH-Kr       
TZV and TZVPH-Kr       
QZVPH-La, Hf-Rn       
Def2-SV/SVPH-La, Hf-Rn       
Def2-TZVP/TZVPPH-La, Hf-Rn       
Def2-QZVP/QZVPPH-La, Hf-Rn