Print coefficients of exchange correlation functional

Hi ,

Is there a way to print coefficients of exchange correlation functionals along with the local or nonlocal and type of exchange and correlation used in a functional.

Thank you

Psi already writes this in the output file. If you’re not seeing this, upgrade your version of Psi. In current Psi, energy('b3lyp') gets you…

   => Composite Functional: B3LYP <=  

    B3LYP Hyb-GGA Exchange-Correlation Functional

    P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)

    Deriv               =              1   
    GGA                 =           TRUE
    Meta                =          FALSE

    Exchange Hybrid     =           TRUE
    MP2 Hybrid          =          FALSE

   => Exchange Functionals <=

    0.0800   Slater exchange
    0.7200         Becke 88

   => Exact (HF) Exchange <=

    0.2000               HF  

   => Correlation Functionals <=

    0.1900   Vosko, Wilk & Nusair (VWN5_RPA)
    0.8100   Lee, Yang & Parr

   => LibXC Density Thresholds  <== 

    XC_HYB_GGA_XC_B3LYP:  1.00E-15 

Likewise, you can find:

   => Composite Functional: VV10 <=  

    VV10 GGA Exchange-Correlation Functional

    O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010) (10.1063/1.3521275)

    Deriv               =              1   
    GGA                 =           TRUE
    Meta                =          FALSE

    Exchange Hybrid     =          FALSE
    MP2 Hybrid          =          FALSE

   => Exchange Functionals <=

    1.0000   Refitted Perdew & Wang 86

   => Correlation Functionals <=

    1.0000   Perdew, Burke & Ernzerhof

   => LibXC Density Thresholds  <== 

    XC_GGA_XC_VV10:  1.00E-15 

   => VV10 Non-Local Parameters <=

    VV10 B              =     5.9000E+00
    VV10 C              =     9.3000E-03

…and…

   => Composite Functional: WB97 <=  

    wB97 GGA Exchange-Correlation Functional

    J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008) (10.1063/1.2834918)

    Deriv               =              1   
    GGA                 =           TRUE
    Meta                =          FALSE

    Exchange Hybrid     =          FALSE
    MP2 Hybrid          =          FALSE

   => Exchange-Correlation Functionals <=

    1.0000   wB97 range-separated functional

   => Exact (HF) Exchange <=

    1.0000            HF,LR [omega = 0.4000]

   => LibXC Density Thresholds  <== 

    XC_HYB_GGA_XC_WB97:  1.00E-14 
1 Like

Hi @ jmisiewicz

Thank you for your kind reply. This helps a lot. I will look into it. I want to get the functional forms of various functionals. I am sure this will be really helpful to me. Thanks for your kind help.