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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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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 xBxxxxxx x   x xxx  G96 xxPBE96 OTPSS x BRx
MethodFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2freqfreqRIgradRIxgradxgradxnum gradRIx  
MP3freqenergynum grad     
MP4+num gradenergynum gradx     
BRCISfreq num grad energyenergygrad  
PW86CIgrad num grad gradxenergynum gradRI  PW91
CC2 xxxxfreqRI  mPW    
CCSDnum freqenergyRIgradxenergyenergyxnum gradRIx x 
CCSD+T(CCSD)  PBExxxxxx  energy   
CCSD(T) xenergyRI num grad energyenergynum gradRIx   
QCISDxnum freqx xgrad  num gradRIx   
QCISD(T)num grad xgrad  RevTPSSxnum gradRI  
CASSCF freq  gradenergygradxnum grad  

Methods of solvents or environment treatment  

    PKZBx     PBEh LHFxOEPxCS1x    
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
PCMx  x     
Onsager modelx  x x    
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)

MethodFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNRHFxfreqxnum freqxgradxgradxnum gradxgradx  
VWN5UHFxfreqxnum freqxgradxgradxnum gradxgrad  
LYPROHFxfreqxnum freqxgradxgradxnum gradxgradx  
DFTPLfreqx   num freqRI gradRIgradnum gradgradRI   freq

Post-HF methods (in solvents)

P86xx xx    PW92xPZ81xxxxxPBExxxx
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2PW91freqxnum freqRI xgradxenergyx x  
MP3freqenergy       
MP4+ energy       
CISOPfreq   x x   
B88CI    x    B95
CC2 xnum freqRI      x
CCSDxnum freqxenergyRIx xenergyxenergyx  TPSSx 
CCSD+T(CCSD)    xenergy  RevTPSS 
CCSD(T) energyRI x  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 

VSXC  HCTH/* tHCTHx      BW    SOGGA  SOGGA11M11L MN12L  N12 THGFLTHGFCOTH1x
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxxxxx 
Xax    x x
Bxxx x xxxx
BR  x     
M06L

PW86

  x  x   x
M08PW91x xxxx x
B97DmPWx    x x
G96x xxxx   
PBExxxxxxxx
PBE96    x xx
Ox   xxx x
TPSSx    x  x
RevTPSSx  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

HTBS       x
BEE       x

Correlation Functionals

Could be used with exchange functionals from table above  

 B97xB98 B971 x PBE1PBEPBE0xHSEH1PBE (HSE06) PBEh1PBE  O3LYP     TPSSh TPSS0 BMKxM05xxM052Xx
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxxxxxx
VWN5xxxxxx x
LYPxxxxxxxx
PL
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx xxxx 
B3P86x  x    
B3PW91x  x    
B1LYPx    x  
B1B95x   x     x x 
P86xx xx  x
PW91x  xxxx x
PW92   x  B972   x
PZ81   x    
OP   xx xx 
B88  x x   
B95x  x x   x
PBE 

x

 		xxxxxxx
TPSSxx xxx x
RevTPSSx  x    x
KCISx       
BRCx       
PKZBxx       

Exchange-Correlation Functionals 

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

BW

  x     
SOGGA  xxx   
SOGGA11x xxx   
APFDM11Lx   x    
HISSbPBEMN12Lx       
M11N12x       

THGFL

  x   x  

THGFCO

  x     

TH1

  x     

TH2

  

Functionals including dispersion

x xxxx x
x 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFD    

TH3

  B97Dx    B97D3 

TH4

  x  wB97xD       
DFT-D2, DFT-D3 correcionxx xx x 

Long range corrected functionals

 

Hybrid Functionals

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

 xx xxx    
FunctionalGaussianFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEB3LYPx x xx x xx
CAM-B3LYPB3P86x  xx x x  
wB97XDB3PW91x  x x   
wB97XB1LYPx  x  x x 
wB97B1B95x    xx  
LC-BLYPB97   xxxxx 
LC-PBE0B98x   xx   
B971LC-PBEx        
B972BNLx        
PBE1PBELC-wPBEhx       
HSE03PBE0xx  xxxxx
HSEH1PBE (HSE06)x       
PBEh1PBEx   

...

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemPCMOnsager modelx 
    
O3LYPx   ADF x  

TPSSh

xx x  x x
TPSS0     x  
EFPBMKx  x    
M05COSMOx x x xx x

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

UHFfreqnum freqRIgradROHFfreqnum freqRIgradDFT
  
M052Xx  xx   
M06x xxx
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqRIgradgradnum gradgrad  x
M06L  gradxnum gradxgradx  x
M06HFx gradxnum gradxgradx  xfreq
M062Xnum freqRIx gradxnum gradxgradx freq 

Basis sets

xSTOx
x
M08  xxx   
X3LYPx  x x x
BHandH
Basis set typeGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
GTOxxxxxx   x  x
BHandHLYPx   xx x
APFDPWx       
HISSbPBEx  

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

 H-Ne (*,**)H-Kr (*,**,+,++)
     
M11x xx    
SOGGA11Xx  xx
Basis setGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
3-21GH-Xe (+)      
N12SXx6-21GH-Cl (*,**)       4-31G
MN12SXx       6-31G

Functionals which include dispersion

  D95VNe (*,**,+,++) H, Li-La, Hf-Bi
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFDx       
B97D6-311GH-Kr (*,**,+,++) xx x x  
B97D3x   D95H-Cl (without Na and Mg;*,**,+,++) x  
wB97xDx       H
DFT-D2, DFT-D3 correcionxx xx xx
SSB-D      LanL2DZ  x
S12g       x

Long range corrected functionals

(H-Ar, Sc-Kr), H-Ar, Ca-Kr  (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-KrTZV and TZVPKr
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx
(aug-)cc-pVDZ(H-Ar, Sc-Kr), H-Ar, Ca-Kr       
(aug-)cc-pVTZ  xx   (aug-)cc-pQTZ
CAM-B3LYPx  xxxx (aug-)cc-pV5Zx
wB97XDx  x x  (aug-)cc-pV5Z
wB97Xx  x xx 
wB97x  SV and SVPx xx 
LC-BLYPx  xxx  
LC-PBE0x   x   H
LC-PBE    x   
BNLQZVP  H-La, Hf-Rn  x   
LC-wPBEh  
Def2-SV/SVPH-La, Hf-Rn       
Def2-TZVP/TZVPPH-La, Hf-Rn       
   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-RnDef2-QZVP/QZVPPH-La, Hf-Rn