Accurate prediction of heat of formation by combining Hartree-Fock/density functional theory calculation with linear regression correction approach

Xue Mei Duan, Guo Liang Song, Zhen Hua Li, Xiu Jun Wang, Guan Hua Chen, Kang Nian Fan

Research output: Contribution to journalArticle

53 Scopus citations

Abstract

A linear regression correction (LRC) approach was developed to account for the electron correlation energy missing in Hartree-Fock (HF) calculation. This method was applied to evaluate the standard heats of formation of 180 small-sized to medium-sized organic molecules at 298.15 K. The descriptors in the LRC scheme are the number of lone-pair electrons, bonding electrons and inner layer electrons in molecules, and the number of unpaired electrons in ground state atoms. It is observed that the large systematic deviations for the calculated heat of formation are reduced drastically, in particular, for the HF results.

Original languageEnglish (US)
Pages (from-to)7086-7095
Number of pages10
JournalJournal of Chemical Physics
Volume121
Issue number15
DOIs
StatePublished - Oct 15 2004

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