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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   xxx    G96xxO  TPSS  BRx 
MethodFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2freqfreqRIgradRIxgrad grad num gradRI  
MP3freqenergynum grad     
MP4+num gradenergynum gradx     
BRCISfreq num grad energyenergygrad  
PW86CIgrad num grad grad  energynum gradRI  PW91
CC2 xxfreqRI    mPW   
CCSDnum freqenergyRIgradenergyenergyxnum gradRI x 
CCSD+T(CCSD)    PBExxxenergy    
CCSD(T) energyRIxnum grad energyenergyxnum gradRI  
QCISDnum freq gradx   num gradRI   
QCISD(T)num grad RevTPSSxgrad  xnum gradRI  
CASSCFfreq gradxenergygrad num grad  

Methods of solvents or environment treatment  

  PKZBx    PBEh  xOEPxCS1x    
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachem   ADF
PCMx  x    

LHF

Onsager modelx       
EFP    x    
COSMO x x xCS2x x     

 

Correlation Functionals

Could be used with exchange functionals form table above  

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

  
MethodGaussianTurbomoleFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNRHFxfreqxnum freqxgradxgrad num grad grad  
VWN5UHFxfreqxnum freqxgradxgrad num grad grad  
LYPROHFxfreqxxnum freqgradgradnum gradgradx  
DFTfreqPLx  num freqRI gradRIgradnum gradgradRI   freq

Post-HF methods (in solvents)

 P86xx x     PW92xPZ81xxxx x
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2PW91freqxnum freqRI xgradxenergy   
MP3freqenergy       
MP4+ energy       
CISOPfreq   x    
B88CI        
CC2B95 xnum freqRI      
PBECCSDnum freqxenergyRIx xenergyenergy   TPSSx
CCSD+T(CCSD)    energyx   
CCSD(T) RevTPSSxenergyRI  xenergy   
QCISDnum freq KCISx       
QCISD(T) BRCx       
PKZBCASSCFxfreq  energy     

Available DFT functionals

Exchange

...

Functionals

Could be used with correlation functionals from table below  

HCTH/*xtHCTH     M06LM08xB97D  BW    SOGGA  SOGGA11    M11L     xxx 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCSx x x x x   xxx 
Xax    x x 
Bxxxxxx xx 
BR   x      

PW86

  x x   x
PW91x xxxx x
mPWx    x x
G96x  xxxx  
PBExxxxxxxx
PBE96    x  xx
MN12LOx   xxx  x
N12TPSSx    x  x
RevTPSSTHGFLx  x    x
BRxTHGFCOx       
TH1PKZBx        
PBEhTH2x       

TH3LHF

  xx  x   

TH4

OEP x     

Hybrid Functionals

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

xxB3P86xB3PW91 xx
 

CS1

  x     
CS2  
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPx     
HTBS   x    x
BEE     B1LYP   x 

Correlation Functionals

Could be used with exchange functionals from table above  

  B1B95x       B97      B98     B971       HSEH1PBE (HSE06)PBEh1PBEO3LYP        xM06LxM06HFxxM062X
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxxxxxx
VWN5xxxxxx x
LYPxxxxxxxx
PL   B972x       
P86PBE1PBExx  x x   x
PW91PBE0x xxxx x
PW92  x    x
PZ81   x    
OP   xx x 
B88  x x   
TPSShB95x x x   x
PBEBMK

x

xxxxxxx
TPSSM05xx xxx  x
 M052XRevTPSSx  x    x
M06KCISx x      
BRCx       
PKZBx     x xx      

Exchange-Correlation Functionals 

M08X3LYP  BHandH xxx   
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx  x x    
HCTH/*x xxx   
tHCTHx       
BHandHLYPM06Lx x     
APFDM08   x     
HISSbPBEB97Dx       
M11

BW

  xx     
SOGGA11XSOGGA   xxx   
N12SXSOGGA11x  xxx   
MN12SXM11Lx   x    

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemAPFDB97DxxB97D3wB97xDx
MN12Lx       ADF
N12x       

THGFL

  x     

THGFCO

  x     

TH1

  x     

TH2

  DFT-D2, DFT-D3 correcionxx     

TH3

  x     

TH4

  x     

...

Hybrid Functionals

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

  wB97 LC-BLYPx
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEB3LYPx x x x x xx
CAM-B3LYPB3P86x  x    
wB97XDB3PW91x  x    
wB97XB1LYPx  x  x x 
B1B95x    x  
B97   x 

Methods of solvents or environment treatment  

PCMOnsager modelEFPCOSMO
xxxx 
B98
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
x  x x   
B971x       
B972x       
PBE1PBEx       
PBE0x xx xxx xx

...

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADFRHFfreqnum freqRIgradgradUHFfreqnum freqRIgradgradnum gradROHFfreqnum freqRIgradfreqnum freqRIgradnum grad
HSEH1PBE (HSE06)x       
PBEh1PBEx   gradnum grad    
O3LYPx    gradx  

TPSSh

xx gradxnum grad gradx  x
DFTTPSS0     gradx freq 

Basis sets

xxSTOPW
BMKx  x    
M05x 
Basis set typeGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
GTOxxxxx   
M052Xx  xx   
M06x  xxx  x
M06L  xxx  x
M06HF x 

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

H-Ne (*,**)H-Kr (*,**,+,++) H-Kr (*,**,+,++)H-Cl (without Na and Mg;*,**,+,++) H, Li-La, Hf-Bi(H-Ar, Sc-Kr), H-Ar, Ca-Kr
xxx  x
M062Xx xxx  x
M08  xxx
Basis setGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
3-21GH-Xe (+)       6-21G
X3LYPxH-Cl (*,**)   x  x  x4-31G
BHandHx    x   x6-31G
BHandHLYPx    xx  x6-311G
APFDx       D95
HISSbPBEx       D95VH-Ne (*,**,+,++)
M11x xx    
SOGGA11Xx  LanL2DZxx   
N12SXx       (aug-)cc-pVDZ
MN12SXx       
(aug-)cc-pVTZ(H-Ar, Sc-Kr), H-Ar, Ca-Kr       

Functionals which include dispersion

(H-Ar, Sc-Kr), H-Ar, Ca-Kr   (H, B-O),H, B-Ne H-KrH-Kr
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFDx(aug-)cc-pQTZ       (aug-)cc-pV5Z(H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr
B97Dxx x x  (aug-)cc-pV5Z
B97D3x    x  SV and SVP
wB97xDx       TZV and TZVP
DFT-D2, DFT-D3 correcionxx xx xx
SSB-D       x
S12g QZVPH-La, Hf-Rn       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
Def2-SV/SVPH-La, Hf-Rn       
Def2-TZVP/TZVPPH-La, Hf-Rn       
Def2-QZVP/QZVPPH-La, Hf-Rn