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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  Bxxx x   x  x xPBE   
MethodFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2freqfreqRIgradRI grad grad num gradRI  
MP3freqenergynum grad     
MP4+num gradenergynum grad     
BRCISfreq num grad energyenergygrad  
PW86CIgrad num grad gradenergynum gradRI  
CC2PW91 xfreqRI      
CCSDnum freqenergyRIgradenergyenergynum gradRI mPWx   
CCSD+T(CCSD)   G96 xenergy    
CCSD(T) energyRIxnum gradxenergyxenergynum gradRI  
QCISDnum freq  Ox  grad   num gradRI  TPSS
QCISD(T)num gradx  grad   num gradRI  
RevTPSSCASSCFxfreq gradenergygrad num grad  

Methods of solvents or environment treatment  

BRxx       PKZB PBEhxOEPx  CS1 
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
PCMx  x    
Onsager modelx       
LHFEFP x   x     
COSMO x x xx x     CS2  x   

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

 
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqgradgradnum gradgrad  

Correlation Functionals

Could be used with exchange functionals form table above  

  
UHFfreqnum freqgradgradnum gradgrad  
ROHFfreqnum freqgradgradnum gradgrad
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxx   
DFTfreqVWN5xxxnum freqRI gradRIgradnum gradgradRI   freq

Post-HF methods (in solvents)

 LYPxxx     xPW92B88xxPBE  xBRCxPKZB
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2PLfreqxnum freqRI  grad energy    
MP3P86freqxenergyx      PW91
MP4+ xenergy       
CISxfreq       
CI     B95x    
CC2  num freqRI 

x

xx     
TPSSCCSDxnum freqxenergyRI energyenergy   RevTPSS
CCSD+T(CCSD)     energy   KCIS
CCSD(T) energyRIx  energy   
QCISDnum freq       
QCISD(T)     x   
CASSCFfreq  energy    

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals from table below-Correlation Functionals 

   x          M11L    MN12L   N12   THGFL  THGFCO TH1 TH3TH4
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCSx x x x x x xx
HCTH/*Xax x    x x
tHCTHBx x x x x x xx
M06LBR  x     
M08

PW86

  x  x   x
B97DPW91x xxxx x

BW

mPW x    SOGGA11x x
G96x  xxxx   
PBExxxxxxxx
PBE96    x xx
Ox   xxx x
TPSSx    x x
RevTPSSx  x   x
BRx x     

TH2

  
PKZBx        
PBEhx       

LHF

 xx  x   

Hybrid Functionals

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

x xB1B95
OEP x      

CS1

  x 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPx    
CS2  B3P86x     
HTBS B3PW91x       xB1LYP
BEE       xx       

Correlation Functionals

Could be used with exchange functionals from table above  

  HSEH1PBE (HSE06)   OLYPTPSShBMK         M06HF xx
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxxxxxx
VWN5xxxxxx x
LYPxxxxxxxx
PL
B97  x     
B98x       
B971x       
B972x       
PBE1PBEP86xx xx  x
PW91x xxxx  x
PW92  PBEh1PBEx    x
PZ81   x    
OP   xx  x  
B88  x  x     
M05B95x x  x   x
M052XPBE

x

 		xxxxxxx
M06TPSSxx  xxx x
RevTPSSx  x   x
KCISM062Xx       
BRCM08x       
X3LYPPKZBx       

Exchange-Correlation Functionals 

BHandH BHandHLYP   APFD xN12SXMN12SX  
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx   x   
HCTH/*x xxx   
tHCTHx       
HISSbPBEM06Lx x     
M11M08  x     
SOGGA11XB97Dx       

BW

  x     
SOGGA  xxx    
SOGGA11x 

...

FunctionalGaussianTurbomoleMolproAPFDB97DxB97D3wB97xD
xxx  GAMESSNWChemORCATerachemADF 
M11Lx   x    
MN12Lx       
N12x       

THGFL

  x     

THGFCO

  DFT-D2, DFT-D3 correcionxx     

TH1

  

Long range corrected functionals

 CAM-B3LYPwB97XDwB97X
x  
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx    

TH2

  x     

TH3

  x     

TH4

  x       
wB97x       
LC-BLYPx       

Methods of solvents or environment treatment  

Hybrid Functionals

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

Onsager model COSMO
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx xxxxx
B3P86x  x    
B3PW91
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
PCMx  x    
B1LYPx    x  x
B1B95EFPx    x   
B97  x xx xxx 
B98x

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

UHFfreqnum freqRIgradgradROHFfreqnum freqRIgradgradDFTgrad
  xx   
B971x       
B972x
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqRIgradgradnum gradgrad       
PBE1PBEnum gradxgrad       
PBE0num gradxgradx  xxfreqxnum freqRIx gradnum gradx
HSEH1PBE (HSE06)x  freq 

Basis sets

xSTO PW
    
PBEh1PBEx       
O3LYPx    x  

TPSSh

Basis set typeGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
GTOxx

xxx x x x
TPSS0     x  
BMK x  x    

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

H-Xe (+)H-Cl (*,**)H-Ne (*,**)H-Kr (*,**,+,++)  H-Cl (without Na and Mg;*,**,+,++)H-Ne (*,**,+,++) (H-Ar, Sc-Kr), H-Ar, Ca-Kr(H-Ar, Sc-Kr), H-Ar, Ca-Kr
M05x xxx   
M052Xx  xx
Basis setGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
3-21G   
M06x xxx   6-21Gx
M06L  xxx  x
M06HFx xxx  x4-31G
M062Xx xxx  x
M08  xxx  6-31G 
X3LYPx  x x x
BHandHx   6-311Gx  x
BHandHLYPxH-Kr (*,**,+,++)    xx D95x
APFDx       D95V
HISSbPBEx       LanL2DZH, Li-La, Hf-Bi
M11x xx    
SOGGA11Xx  (aug-)cc-pVDZxx   
N12SXx       (aug-)cc-pVTZ
MN12SXx       
(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       

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.

H-La, Hf-RnH-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-IIIQZVP       Def2-SV/SVPH,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