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 |
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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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📧 Request an updateProject Name | Sussex Project Number | Funder | Funder Ref |
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Fundamental studies of Electron Correlation with applications to DFT | G2355 | EPSRC-ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL | EPSRC Ref: EP/R |