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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.D16.62013.R16.3 1.52013.011.02.5.13.17.1 2013.13.0.2 2012.1.13 5.0.33.2
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.R16.53.0.1? 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
RHFfreqfreqgradfreqfreqfreqgrad 
UHFfreqfreqgradgradfreqfreqgrad 
ROHFfreqfreqgradfreqgradfreqgrad 
DFTfreqRIfreqRIgradRIgradfreqfreqRIgradfreq

Post-HF methods (in vacuum)

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2freqfreqRIgradRIgradgradnum gradRI  
MP3freqenergynum grad     
MP4+num gradenergynum grad     
CISfreq num gradenergyenergygrad  
CIgrad num gradgradenergynum gradRI  
CC2 freqRI      
CCSDnum freqenergyRIgradenergyenergynum gradRI  
CCSD+T(CCSD)    energy   
CCSD(T) energyRInum gradenergyenergynum gradRI  
QCISDnum freq grad  num gradRI  
QCISD(T)num grad grad  num gradRI  
CASSCFfreq gradenergygradnum grad  

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 freqgradgradnum gradgrad  
UHFfreqnum freqgradgradnum gradgrad  
ROHFfreqnum freqgradgradnum gradgrad  
DFTfreqnum freqRI gradRIgradnum gradgradRI freq

Post-HF methods (in solvents)

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2freqnum freqRI gradenergy   
MP3freqenergy      
MP4+ energy      
CISfreq       
CI        
CC2 num freqRI      
CCSDnum freqenergyRI energyenergy   
CCSD+T(CCSD)    energy   
CCSD(T) energyRI  energy   
QCISDnum freq       
QCISD(T)        
CASSCFfreq  energy    

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals from 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 from 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 which include 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   

Basis sets

Types of 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 setGaussianTurbomoleMolproGAMESSNWChemORCATerachem
STO-nGH-Xe H-NeH-XeH-I  H-Cd
3-21GH-Xe (+)H-Ar H-TeH-XeH-XeH-XeH-Cs
6-21GH-Cl (*,**)
 H-ArH-ZnH-Cl 
4-31GH-Ne (*,**)  H-Ne, P-ClH-Cl H-Ar
6-31GH-Kr (*,**,+,++)H-Ar (*) H-KrH-Ca H-Zn
6-311GH-Kr (*,**,+,++)H-Ar, Ga-Kr (*,**) H-NeH-I H-Kr
D95H-Cl (without Na and Mg;*,**,+,++)  H-AlH-Cl H-Cl
D95VH-Ne (*,**,+,++)  H,Li, Be-Ne, Al-Cl, K-Kr H-Ne 
LanL2DZH, Li-La, Hf-BiK-Au  H, Li-La, Hf-BiH, Li-La, Hf-Bi 
(aug-)cc-pVDZ(H-Ar, Sc-Kr), H-Ar, Ca-KrH-HgH-KrH-Li, Be-Ne, Na-Ar, K-CaH-KrH-KrH-Zn
(aug-)cc-pVTZ(H-Ar, Sc-Kr), H-Ar, Ca-KrH-HgH-KrH-Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-KrH-Kr
(aug-)cc-pVQZ(H-Ar, Sc-Kr), H-Ar, Ca-KrH-HgH-KrH-Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-KrH-Kr
(aug-)cc-pV5Z(H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr H-HgH-KrH-Li, Be-Ne, Na-Ar, K-CaH-KrH-KrH-Kr
(aug-)cc-pV6Z(H, B-O),H, B-Ne  H-Li, Be-Ne, Na-Ar, K-CaH-ArH-Ar 
(aug-)cc-pCVDZ H-KrH-KrH-ArLi-Ar H-ArH-Zn
(aug-)cc-pCVTZ H-KrH-KrH-ArLi-Ar H-ArH-Kr
(aug-)cc-pCVQZ H-KrH-KrH-ArLi-Ar H-ArH-Zn
(aug-)cc-pCV5Z H-KrH-KrH-NeB-Ar H-Ne 
(aug-)cc-pCV6Z  H-Ar B-Ar  
SV and SVPH-KrH-KrH-Kr H-KrH-ArH-Ne
TZV and TZVPH-KrH-KrH-KrH, Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-ArH-Ne
QZVPH-La, Hf-RnH-KrH-Kr  H-Ar 
def2-SV/SVPH-La, Hf-RnH-RnH-Rn H-Rn  
def2-TZVP/TZVPPH-La, Hf-RnH-RnH-Rn H-Rn  
def2-QZVP/QZVPPH-La, Hf-RnH-RnH-Rn H-Rn  
EPR-II, EPR-IIIH, B, C, N, O, F    H, B, C, N, O, F 
IGLO-II, IGLO-III     H,C,N,O,F, Al, Si, P, S, ClH,C,N,O,F, Al, Si, P, S, Cl
def2-SVPD H-RnH-Rn H-Rn  
def2-TZVPD/TZVPPD H-RnH-Rn H-Rn  
def2-QZVPD/QZVPPD H-RnH-Rn H-Rn  

 

 

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