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eQuantum 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.D16.62012.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.D16.62013.R16.33.0.1? 2013.011.02.5.13.13.22.0.12013 7.82012.1.57.1 3.0-rc2

Software packages capabilities

Legend

In all tables below symbols have meaning shown in legend:

SymbolMeaning
energyelectronic energy calculations only
gradanalytic algorithm of computing gradients
num gradnumerical differentiation for computing gradients
freqanalytic algorithm of computing vibrational frequencies
num freqnumerical differentiation for computing vibrational frequencies
RIResolution of Identity/Density Fitting algorithm available
CDCholeski Decomposition algorithm available

Self-consistent ab initio and DFT methods (in vacuum)

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqfreqRIgradfreqfreqfreqgrad 
UHFfreqfreqRIgradgradfreqfreqgrad 
ROHFfreqfreqRIgradfreqgradfreqgrad 
DFTfreqfreqRI gradfreqfreqgradfreq

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxx      
XAx       
Bxx      
PW91x       
mPWx       
G96x       
PBExx      
Ox       
TPSSx       
RevTPSSx       
BRxx       
PKZBx       
PBEhx       

 

Correlation Functionals

Could be used with exchange functionals form table above  

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxx      
VWN5xx      
LYPxx      
PLx       
P86xx      
PW91x       
B95x       
PBE

x

x      
TPSSxx      
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       


Methods of solvents or environment treatment  

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
PCMx  x    
Onsager modelx       
EFP   x    
COSMO x x xx x

Self-consistent ab initio and DFT methods (in solvents)

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqRIgradgradnum gradgrad  
UHFfreqnum freqRIgradgradnum gradgrad  
ROHFfreqnum freqRIgradgradnum gradgrad  
DFTfreqnum freqRI gradnum gradgrad freq

Basis sets

Basis set typeGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
GTOxxxxxxx 
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 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       

 

 

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