Reparametrization of the Colle–Salvetti formula

Baskerville, Adam L, Targema, Msugh and Cox, Hazel (2022) Reparametrization of the Colle–Salvetti formula. Royal Society Open Science, 9 (1). pp. 1-17. ISSN 2054-5703

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Abstract

We investigate the Colle–Salvetti (CS) formula, the basis of the Lee, Yang and Parr (LYP) correlation functional used in approximate density functional theory. The CS formula is reparametrized using high-accuracy Hartree–Fock (HF) wavefunctions to determine the accuracy of the formula to calculate anions. Fitting to the hydride ion or the two-electron system just prior to electron detachment at the HF level of theory does not, in general, improve the calculated correlation energies using the parameters derived from the CS/LYP method. An analysis of the CS parameters used in the popular LYP functional demonstrates the ingenuity and perhaps fortuitousness of the original formulation by CS.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
SWORD Depositor: Mx Elements Account
Depositing User: Mx Elements Account
Date Deposited: 06 Jan 2022 09:34
Last Modified: 03 Mar 2022 13:07
URI: http://sro.sussex.ac.uk/id/eprint/103709

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Project NameSussex Project NumberFunderFunder Ref
Fundamental studies of Electron Correlation with applications to DFTG2355EPSRC-ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCILEPSRC Ref: EP/R