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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)

 

xxxBxxxxxxxxxxxxxxxxxxxxxPBExxxxPBE96 xxxTPSSx
MethodFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxxxxx
MP2freqfreqRI   num gradRI  
MP3freqenergyXA      
MP4+num gradenergy      
CISBRfreq        
CIPW86grad    xnum gradRI  
CC2PW91 xfreqRI      
CCSDmPWnum freqxenergyRI   num gradRI x xG96
CCSD+T(CCSD)        
CCSD(T) energyRI   xnum gradRIx  xx
QCISDnum freq    xnum gradRI xxOx 
QCISD(T)num grad    num gradRI  
CASSCFxfreq       


Methods of solvents or environment treatment  

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
PCMx  xRevTPSS    
Onsager modelx       
EFP   x    
COSMO x x xx x

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

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqgradgradnum gradgrad  
UHFfreqnum freqgradgradnum gradgrad  
ROHFfreqnum freqgradgradnum gradgrad  
DFTfreqnum freqRI gradRIgradnum gradgradRI freq

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below 

x  BRx     PKZBPBEh LHF              HTBS BEE   
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxxxxx
XAx    x x
Bxxxxxxxx
BR  x     

PW86

  x  x   x
PW91 x xxxx x
mPWOEPx x    x  x
CS1G96x xxxx  CS2
PBExxxxxxxx
PBE96     x xx
Ox   xx x

Correlation Functionals

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCAADFVWNxxVWN5xxxxxxLYPxxxxxxxP86xxPW91xxxxxPW92xxxxB88x
 x
TPSSx    Terachemx x
RevTPSSx  xx x  x
BRxx       
PKZBx       
PLPBEhx       

LHF

 xx x   
OEP x      

CS1

  x     
CS2  x  PZ81   
HTBS    OP   xx
BEE       x 

Correlation Functionals

Could be used with exchange functionals form table above  

 B95x  x  xPBETPSS RevTPSS         
FunctionalGaussianTurbomoleMolproxGAMESSNWChemORCATerachemADF
VWNxxxxxxxx
VWN5xxxxxx x
LYPxxxx xxxx
KCISPLx       
BRCP86xx  xx   x
PKZBPW91x  xxxx  

Exchange-Correlation Functionals 

HCTH/*xtHCTH     xSOGGA11xx
x
PW92  x    x
PZ81
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx   x    
OP   xx x 
B88  x x   
B95x x x  x
PBEM06L

x

x xx x x x x
TPSSM08xx xxx  x 
B97DRevTPSSx   x    

BW

 x
KCISx     SOGGA  
BRCxx       x
PKZBx   M11Lx  x  

Exchange-Correlation Functionals 

 MN12Lx      N12THGFL  THGFCOx x
FunctionalGaussianTurbomoleMolproGAMESS NWChemORCATerachemADF
VSXCx   x    
HCTH/*x xxx    
tHCTHx       
TH1M06Lx x     
TH2M08  x     
B97DTH3x       

TH4BW

  x     

Hybrid Functionals

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

xxxB3P86B3PW91xxxB1B95xB97xxxxxB98xxB971B972PBE1PBE
SOGGA  xxx   
SOGGA11
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPx xxx   
M11Lx  x    
MN12Lx       
B1LYPN12x       

THGFL

  x     

THGFCO

  x     

TH1

  x     

TH2

  x     

TH3

  x     

TH4

  x       

Hybrid Functionals

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

PBE0HSEH1PBE (HSE06) PBEh1PBE  xx    xxxxxxxM06HF xM062XxxxxM08xxX3LYPBHandHBHandHLYPxAPFD SOGGA11XN12SX  MN12SX
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx xxxxx
B3P86x  x    
B3PW91x  x    
O3LYPB1LYPx    x x
TPSShB1B95xx    x  
TPSS0B97   xxxxx 
BMKB98x  xx   
M05B971x       
M052XB972x       
M06PBE1PBEx x xx   M06L  
PBE0xx  xxxxx
HSEH1PBE (HSE06)x       
PBEh1PBEx       
O3LYPx    x  

TPSSh

xx x x x
TPSS0     x  
BMKx  x    
M05x xxx    
   HISSbPBEM052Xx   xx   
M11M06x xxx  x
M06L  xxx  x
M06HFx  x xx   x
M062Xx  xxx  x
M08  xxx   

...

FunctionalGaussianTurbomoleMolproGAMESSORCATerachemADFAPFDB97DxB97D3xxSSB-DS12g
X3LYPx  x NWChemx x
BHandHx   x  x
BHandHLYPx   xx x
APFDx       
HISSbPBEx       
wB97xDM11x  x x    
DFT-D2, DFT-D3 correcionSOGGA11Xxx  xx   
N12SXx        
MN12SXx       x

Long range corrected functionals

...

Functionals which include dispersion

 LC-BLYP LC-PBE0xLC-PBE
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEAPFDx  x x    
CAM-B3LYPB97Dx x xx xx x 
wB97XDB97D3x  x  x  
wB97XwB97xDx  x  xx wB97x  x
DFT-D2, DFT-D3 correcionxx xx xxx
SSB-D       x
S12g       x   

Long range corrected functionals

 HSE03 HSE06   
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx
BNL    x   
LC-wPBEh    x  xx   
CAM-B3LYPx  xxxxx
wB97XDx   

...

MethodGaussianOnsager model xx
x x  
wB97XTurbomoleMolproGAMESSNWChemORCATerachemADFPCMx  x  x x 
wB97x  x  x x  
LC-BLYPEFPx   xxx   
LC-PBE0COSMOx   x xx   

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

gradUHFfreqnum freqRIgradgradROHFfreqnum freqRIgradgradgrad
LC-PBE    x   
BNL    x 
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqRIgradgradnum grad  
LC-wPBEh    num gradxgrad   
HSE03x   num gradxgrad   
DFTHSE06freqxnum freqRI   num gradxgrad  freq 


Basis sets

Basis set typeGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
GTOxxxxxxx 
STO       x
PW    x   

...