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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
RHFfreqfreqRIgradRIfreqfreqfreqgrad 
UHFfreqfreqRIgradRIgradfreqfreqgrad 
ROHFfreqfreqRIgradRIfreqgradfreqgrad 
DFTfreqfreqRIgradRIgradfreqfreqgradfreq

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxx   
XAx       
Bxxxxx   
BR  x     

PW86

  x x   
PW91x xxx   
mPWx       
G96x xxx   
PBExxxxx   
PBE96    x   
Ox  xx   
TPSSx       
RevTPSSx  x    
BRxx       
PKZBx       
PBEhx       

LHF

 xx x   
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   xx   
B88  x x   
B95x x x   
PBE

x

xxxx   
TPSSxx xx   
RevTPSSx  x    
KCISx       
BRCx       
PKZBx       


Exchange-Correlation Functionals 

 

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

BW

  x     
SOGGA  xxx   
SOGGA11x xxx   
M11Lx  x    
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  xxx   
B98x  xx   
B971x       
B972x       
PBE1PBEx       
PBE0 x xx   
HSEH1PBE (HSE06)x       
PBEh1PBEx       
O3LYPx       

TPSSh

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

Functionals including dispersion

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

Long range corrected functionals

 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx  xx   
CAM-B3LYPx  xx   
wB97XDx  x    
wB97Xx  x    
wB97x  x    
LC-BLYPx  xx   
LC-PBE0x   x   
LC-PBE    x   
BNL    x   
LC-wPBEh    x   
HSE03x   x   
HSE06x   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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