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
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
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.