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Comment: Molpro func

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PW91 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxx x     
XAx       
Bxxx     
BR  x     

PW86

  x     
PW91x x     
mPWx       
G96x  x     
PBExxx     
Ox       
TPSSx       
RevTPSSx       
BRxx       
PKZBx       
PBEhx       

LHF

 xx     
OEP x      

CS1

  x     
CS2  x     

 

Correlation Functionals

Could be used with exchange functionals form table above  

B95
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxx x     
VWN5xx x     
LYPxx x     
PLx       
P86xx      
PW91x x     
PW92  x     
B88  PBEx     
B95x x     
PBE

x

xx     
TPSSxx      
RevTPSSx       
KCISx       
BRCx       
PKZBx       

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FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx       
HCTH/*x  x     
tHCTHx       
M06Lx x     
M08  x     
B97Dx       
SOGGA11

BW

  x     
SOGGA11x x     
M11Lx       
MN12Lx       
N12x       

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

   
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPx x      
B3P86x       
B3PW91x       
B1LYPx       
B1B95x       
B97  x     
B98x       
B971x       
B972x       
PBE1PBExx      
HSEH1PBE (HSE06)x       
PBEh1PBEx       
OLYPx       

TPSSh

xx      
BMKx       
M05x x     
M052Xx       
M06x  x     
M06HFx  x     
M062Xx x     
M08  x     
X3LYPx       
BHandHx       
BHandHLYPx       
APFDx       
HISSbPBEx       
M11x  x     
SOGGA11Xx       
N12SXx       
MN12SXx       

...

 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFDx       
B97Dx x      
B97D3x       
wB97xDx       
DFT-D2, DFT-D3 correcionxx      

Long range corrected functionals

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