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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

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

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqfreqRIgradfreqfreqfreqgrad 
UHFfreqfreqRIgradgradfreqfreqgrad 
ROHFfreqfreqRIgradfreqgradfreqgrad 
DFTfreqRIfreqRIgradRIgradfreqfreqRIgradfreq

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxxxxx
XAx    x x
Bxxxxxxxx
BR  x     

PW86

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

LHF

 xx x   
OEP x      

CS1

  x     
CS2  x     
HTBS       x
BEE       x

Correlation Functionals

Could be used with exchange functionals form table above  

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxxxxxx
VWN5xxxxxx x
LYPxxxxxxxx
PLx       
P86xx xx  x
PW91x xxxx x
PW92  x    x
PZ81   x    
OP   xx x 
B88  x x   
B95x x x  x
PBE

x

xxxxxxx
TPSSxx xxx x
RevTPSSx  x   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 xxxxx
B3P86x  x    
B3PW91x  x    
B1LYPx    x x
B1B95x    x  
B97  xxxxx 
B98x  xx   
B971x       
B972x       
PBE1PBEx       
PBE0xx xxxxx
HSEH1PBE (HSE06)x       
PBEh1PBEx       
O3LYPx    x  

TPSSh

xx x x x
TPSS0     x  
BMKx  x    
M05x xxx   
M052Xx  xx   
M06x xxx  x
M06L  xxx  x
M06HFx xxx  x
M062Xx xxx  x
M08  xxx   
X3LYPx  x x x
BHandHx   x  x
BHandHLYPx   xx x
APFDx       
HISSbPBEx       
M11x xx    
SOGGA11Xx  xx   
N12SXx       
MN12SXx       

Functionals including dispersion

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFDx       
B97Dxx x x  
B97D3x    x  
wB97xDx       
DFT-D2, DFT-D3 correcionxx xx xx
SSB-D       x
S12g       x

Long range corrected functionals

 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx  xx   
CAM-B3LYPx  xxxxx
wB97XDx  x x  
wB97Xx  x xx 
wB97x  x xx 
LC-BLYPx  xxx  
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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