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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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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 
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

...

Could be used with correlation functionals form from table below 

         
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxx x x x xx
XAXax     x x
Bxxx x x x xx
BR  x     

PW86

  x  x   x
PW91x x x x x 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  

    PW92B88       
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxx x x x xx
VWN5xxx x x x x
LYPxxx x x x xx
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       

...

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

BW

  x     
SOGGA11SOGGA  xxx   
SOGGA11x xxx   
M11Lx   x    
MN12Lx       
N12x       

THGFL

  x     

THGFCO

  x     

TH1

  x     

TH2

  x     

TH3

  x     

TH4

  x     

...

       BMK           
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx  x x x xx
B3P86x   x    
B3PW91x   x    
B1LYPx     x x
B1B95x     x  
B97  xxxxx 
B98x   xx   
B971x       
B972x       
PBE1PBExx       
PBE0xx xxxxx
HSEH1PBE (HSE06)x       
PBEh1PBEx       
OLYPO3LYPx     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   x x   
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   x x   
CAM-B3LYPx   x x x xx
wB97XDx   x  x  
wB97Xx   x  xx 
wB97x   x  x x 
LC-BLYPx   xxx  

Methods of solvents or environment treatment  

xEFPxCOSMOxx
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
PCMLC-PBE0x   x   
LC-PBE    Onsager modelx   
BNL    x   
LC-wPBEh    x   x 
HSE03x x

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

UHFROHFfreqDFT
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqRIgradgradnum gradgrad  xfreqnum freqRIgradgradnum gradgrad   
HSE06xnum freqRIgradgradnum gradgrad   xfreq num freqRI gradnum gradgrad freq

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