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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 
DFTfreqRIfreqRI gradRIgradfreqfreqRIgradfreq

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below 

Post-HF methods (in vacuum)

SxxxXAx  Bxxx x   x PW91x xPBE  
MethodFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2freqfreqRIgradRI grad grad num gradRI  
MP3freqenergynum grad     
MP4+num gradenergynum grad     
BRCISfreq num grad energyenergygrad  
PW86CIgrad num grad gradenergynum gradRI  
CC2 freqRIx      
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 PBEhx   
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
PCMx  x    
Onsager modelx       
EFPLHF   x     
OEPCOSMO x x xx  

CS1

  x     
x

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

 
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqgradgradnum gradgradCS2  x     

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     xxxPBE xx
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2PLfreqxnum freqRI  grad energy    
MP3P86freqxenergyx      
MP4+ energyPW91x x      
CISPW92freq       
B88CI        B95
CC2 xnum freqRI      x
CCSDxnum freqxenergyRI energyenergy   TPSSx
CCSD+T(CCSD)     energy   RevTPSS
CCSD(T)  energyRI  energy   
KCISQCISDxnum freq       BRC
QCISD(T) x       
PKZBCASSCFxfreq  energy     

Available DFT functionals

Exchange Functionals

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

     M06L     x      MN12L   N12  THGFLTHGFCO TH1TH2TH3
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCSx x x x x x xx
HCTH/*Xax x    x tHCTHx
B xxx x xxxx
BR  x     
M08

PW86

  x  x   x
B97DPW91x xxxx x
mPWBWx     x  x
SOGGA11G96x xxxx  
M11LPBExxx xxxxx
PBE96    x xx
Ox   xxx x
TPSSx    x  x
RevTPSSx  x   x 
BRxx        
PKZBx        
PBEhx       

LHF

 xx  x   
TH4OEP  x     

Hybrid Functionals

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

xB3P86 B3PW91x
 

CS1

  x 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPx    
CS2  x     
HTBS x       xB1LYP
BEE       B1B95x       

Correlation Functionals

Could be used with exchange functionals from table above  

  HSEH1PBE (HSE06)   PBEh1PBEOLYPBMK  M052X      M06  xM062X M08
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxxxxxx
VWN5xxxxxx x
LYPxxxxxxxx
PL
B97  x     
B98x       
B971x       
B972x       
PBE1PBEP86xx xx  x
PW91x xxxx  x
PW92  x    x
PZ81   x    
OP   

TPSSh

xx  x  
B88  x x    
B95x M05xx x   x
PBE 

x

xxxxxxx
TPSS xx xxx  x 
M06HFRevTPSSx   x   x
KCISx       x
BRC     X3LYPx       
BHandHPKZBx       

Exchange-Correlation Functionals 

BHandHLYP APFD   HISSbPBExMN12SX
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx   x   
HCTH/*x xxx   
tHCTHx       
M11M06Lx x     
SOGGA11XM08   x     
N12SXB97Dx       

BW

  x     
SOGGA  

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADFAPFDB97DxB97D3wB97xD
xxx   
SOGGA11x xxx   
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