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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 
DFTfreqfreqRIgradgradfreqfreqgradfreq

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxx   
XAx       
Bxxxxx   
BR  x     

PW86

  x     
PW91x xxx   
mPWx       
G96x xxx   
PBExxxxx   
Ox  xx   
TPSSx       
RevTPSSx  x    
BRxx       
PKZBx       
PBEhx       

LHF

 xx     
OEP x      

CS1

  x     
CS2  x     

 

Correlation Functionals

Could be used with exchange functionals form table above  

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxxx   
VWN5xxxxx   
LYPxxxxx   
PLx       
P86xx xx   
PW91x xxx   
PW92  x     
PZ81   x    
OP   x    
B88  x     
B95x x     
PBE

x

xxx    
TPSSxx x    
RevTPSSx  x    
KCISx       
BRCx       
PKZBx       


Exchange-Correlation Functionals 

 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx       
HCTH/*x xx    
tHCTHx       
M06Lx x     
M08  x     
B97Dx       

BW

  x     
SOGGA  xx    
SOGGA11x xx    
M11Lx       
MN12Lx       
N12x       

THGFL

  x     

THGFCO

  x     

TH1

  x     

TH2

  x     

TH3

  x     

TH4

  x     

Hybrid Functionals

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

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx xx   
B3P86x  x    
B3PW91x  x    
B1LYPx       
B1B95x       
B97  xx    
B98x  x    
B971x       
B972x       
PBE1PBEx       
PBE0 x xx   
HSEH1PBE (HSE06)x       
PBEh1PBEx       
O3LYPx       

TPSSh

xx x    
BMKx  x    
M05x xx    
M052Xx  x    
M06x xx    
M06L  xx    
M06HFx xx    
M062Xx xx    
M08  xx    
X3LYPx  x    
BHandHx   x   
BHandHLYPx   x   
APFDx       
HISSbPBEx       
M11x xx    
SOGGA11Xx  x    
N12SXx       
MN12SXx       

Functionals including dispersion

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFDx       
B97Dxx x    
B97D3x       
wB97xDx       
DFT-D2, DFT-D3 correcionxx x    

Long range corrected functionals

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


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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