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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 1.52013.011.02.5.413.1317.21 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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Choleski Decomposition
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 availableCD 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 

Post-HF methods (in vacuum)

SxxxXAx  BxBRx  PW86x  xPBE96xTPSS x BRx
MethodFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2freqfreqRIgradRIxgradxgrad num gradRI  
MP3freqenergynum grad     
MP4+num gradxxxenergynum gradx     
CISfreq  num grad energyenergygrad  
CIxgrad xnum grad grad  PW91x xxenergynum gradRI  
CC2 mPWxfreqRI       
CCSDG96num freqxenergyRIgradxenergyxenergyxnum gradRI  
CCSD+T(CCSD) PBExxxx   energy   
CCSD(T) xenergyRI num grad energy energynum gradRIOx  
QCISDxnum freq grad  num gradRIx   
QCISD(T)num grad  grad  RevTPSSxnum gradRI  
CASSCF freq  gradenergygradxnum grad  

Methods of solvents or environment treatment  

    PKZBx     PBEhxxOEP xCS2  
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
PCMx  x       

LHF

 
Onsager modelx     x   
EFP   

CS1

x     
COSMO x x xx    

 

Correlation Functionals

Could be used with exchange functionals form table above  

x

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

MethodFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNRHFxfreqxnum freqxgradxgradxnum grad grad  
VWN5UHFxfreqxnum freqxgradxgradxnum grad grad  LYPxxxx
ROHFfreqnum freqgradgradnum gradgradx   
DFTPLfreqx   num freqRI gradRIgradnum gradgradRI   freq

Post-HF methods (in solvents)

P86xx xx    PW92xPZ81xxxxPBExx
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADFPW91
MP2freqnum freqRIx xgradxenergyx   
MP3freqenergy       
MP4+ energy       
CISOPfreq   xx    
B88CI    x    B95
CC2 xnum freqRI      x
CCSDxnum freqxenergyRIx xenergyenergy   TPSSx
CCSD+T(CCSD)    xenergy   
CCSD(T)RevTPSS xenergyRI  xenergy   
QCISDnum freq KCISx       
QCISD(T) BRCx       
PKZBCASSCFxfreq  energy     

Available DFT functionals

Exchange

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Functionals

...

Could be used with correlation functionals from table below 

Functional

 

HCTH/* tHCTH   M06L     x  SOGGA11 M11L THGFLTHGFCOTH1x
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCSx x x xx   xxxx
Xax    x x
B xxx x xxxx
BR  x     
M08

PW86

  x  x   x
B97DPW91x xxxx x
mPWBWx     x  x
G96SOGGAx  xxxx  
PBExxxxxxxx
PBE96    x xx
Ox  xxx  x
MN12LTPSSx     x  x
N12RevTPSSx   x   x
BRxx       
PKZBx        
PBEhx       

LHF

 xx  x   
TH2OEP x      

TH3CS1

  x     
TH4CS2  x     

Hybrid Functionals

Functionals which include of Hartree-Fock exchange with DFT exchange-correlation

xB3P86
HTBS       x
BEE   
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx x    x

Correlation Functionals

Could be used with exchange functionals from table above  

 x    B3PW91x     B1LYP x B971B972PBE1PBE PBE0x         xxxx
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxx xxxx x
VWN5xxxxxx x
LYPxxxxxxxx
PL      B1B95x       
P86B97xx xx   x
B98PW91x xxxx x
PW92  x    x
PZ81   x    
OP   xx  x   
B88  x x   
HSEH1PBE (HSE06)B95x  x  x   x
PBEh1PBEPBE

x

 		xxxxxxx
O3LYPTPSSxx  xxx  x
TPSShRevTPSSxx  x    x
BMKKCISx       
M05BRCx   x    
M052XPKZBx    x   

Exchange-Correlation Functionals 

M06xM06L M06HFxxxxBHandHxBHandHLYPxxSOGGA11XxN12SXMN12SX
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx  x x   
HCTH/*x xxx   
tHCTHx  x     
M062XM06Lx xx     
M08  xx x    
X3LYPB97Dx       

BW

  x     
SOGGA  xxx   
SOGGA11x xxx   
APFDM11Lx   x    
HISSbPBEMN12Lx       
M11N12x       

THGFL

  x   x  

THGFCO

  x     

TH1

  x     

TH2

  

Functionals including dispersion

x xx wB97xD
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFDx     

TH3

 B97Dx x    B97D3    

TH4

  x       
DFT-D2, DFT-D3 correcionxx x    

Long range corrected functionals

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Hybrid Functionals

Functionals which include of Hartree-Fock exchange with DFT exchange-correlation

  wB97 LC-BLYPLC-PBE0LC-PBEBNLLC-wPBEh  xx
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEB3LYPx x xx x xx
CAM-B3LYPB3P86x  xx    
wB97XDB3PW91x  x    
wB97XB1LYPx  x  x x 
B1B95x    x  
B97  xxxxxx 
B98x  xx   
B971x        
B972x        
PBE1PBEx       
PBE0xx xxxxx
HSEH1PBE (HSE06) HSE03x       
HSE06PBEh1PBEx       

...

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADFPCMOnsager model  COSMO xx
O3LYPx    x  

TPSSh

xx x x x
TPSS0     x  
BMKx  x    
M05EFPx xxx   
M052Xx   xx   
M06x x

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

UHFfreqnum freqRIgradROHFfreqnum freqRIgrad
xx  x
M06L  xxx  x
M06HFx xxx
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqRIgradgradnum gradgrad  x
M062Xx gradxnum gradxgradx  x
M08  xgradxnum gradxgrad   
DFTX3LYPfreqxnum freqRI  gradxnum grad gradx freqx

Basis sets

xSTOxPW
BHandHx   x  x
BHandHLYPx   
Basis set typeGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
GTOxxx xx
APFDx       
HISSbPBEx       
M11x xx    

In table below basis sets native for software package are listed.  More could be obtained from EMSL Basis Set Exchange.

H-Xe (+)
SOGGA11Xx  xx   
N12SXx
Basis setGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
3-21G       
MN12SXx6-21GH-Cl (*,**)       

Functionals which include dispersion

H-Kr (*,**,+,++)H-Kr (*,**,+,++)H-Cl (without Na and Mg;*,**,+,++)  LanL2DZH, Li-La, Hf-Bi(H-Ar, Sc-Kr), H-Ar, Ca-Kr
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFDx 
4-31GH-Ne (*,**)       
6-31G      
B97Dxx x6-311G x  
B97D3x    x D95 
wB97xDx       D95VH-Ne (*,**,+,++) 
DFT-D2, DFT-D3 correcionxx  xx  xx
SSB-D       (aug-)cc-pVDZx
S12g       
(aug-)cc-pVTZ(H-Ar, Sc-Kr), H-Ar, Ca-Kr       
x

Long range corrected functionals

(H-Ar, Sc-Kr), H-Ar, Ca-Kr  (H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr     (H, B-O),H, B-Ne  H-Kr H-Kr  
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx(aug-)cc-pQTZ  xx   (aug-)cc-pV5Z
CAM-B3LYPx  xxxx (aug-)cc-pV5Zx
wB97XDx  x x  SV and SVP
wB97Xx   x  xx TZV and TZVP
wB97x  x x  QZVPx 
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.

H-La, Hf-RnDef2SV/SVP-La, HfDef2-TZVP/TZVPP-La, HfDef2-QZVP/QZVPP-La, Hf 
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