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Quantum Chemistry packages comparison

Software packages availability

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HPC CentreGaussianTurbomoleGAMESSNWChemORCATerachemADFCFOURCP2KCPMDCrystal09DaltonDFT-D3MolcasMolproMOPACQuantum EspressoSiesta
ACK CYFRONET AGH09.D16.620122013.R2R16.3 1.52013.011.02.45.13.1317.21 2013.13.0.2 2012.1.013 5.0.233.2
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.R16.353.0.1? 2013.011.02.5.13.13.22.0.12013 7.82012.1.57.1 3.0-rc2

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MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqfreqRIgradfreqfreqfreqgrad 
UHFfreqfreqRIgradgradfreqfreqgrad 
ROHFfreqfreqRIgradfreqgradfreqgrad 
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

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Could be used with correlation functionals form from table below 

      
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxxxxx
XAXax    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 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       

...

   
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   

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 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.

         SV and SVPH-La, Hf
Basis setGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
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-Kr       H-HgH-KrH-Li, Be-Ne, Na-Ar, K-CaH-KrH-KrH-Zn
(aug-)cc-pVTZ(H-Ar, Sc-Kr), H-Ar, Ca-Kr       H-HgH-KrH-Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-KrH-Kr
(aug-)cc-pQTZpVQZ(H-Ar, Sc-Kr), H-Ar, Ca-Kr       H-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-pV5ZpV6Z(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-Kr    H-KrH-KrH, Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-ArH-Ne
QZVPH-La, Hf-RnH-KrH-Kr  H-Ar 
QZVPdef2-SV/SVPH-La, Hf-Rn H-RnH-Rn H-Rn  
def2-TZVP/TZVPPH-La, Hf-RnH-RnH-Rn H-Rn  
Def2def2-SVQZVP/SVPQZVPPH-La, Hf-RnH-RnH-Rn H-Rn  
EPR-II, EPR-IIIH, B, C, N, O, F   Def2-TZVP/TZVPPH-La, Hf-Rn 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 Def2-QZVP/QZVPPH-Rn  
def2-TZVPD/TZVPPD H-RnH-Rn H-Rn  
def2-QZVPD/QZVPPD H-RnH-Rn H-Rn