Rapid estimation of zero-point energies of molecules using Hartree-Fock atomic partial charges

Adrienn Ruzsinszky, S. Kristyán, József L. Margitfalvi, G. Csonka

Research output: Contribution to journalArticle

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Abstract

Using a database of HF-SCF/6-31G(d) zero-point energies (scaled by 0.8929) and atomic partial charges of 117 closed-shell, neutral molecules containing H, C, N, O, and F atoms, relationships have been developed that permit the rapid estimation of zero-point energies from atomic partial charges (REZEP). The estimated zero-point energies have been compared to scaled HF-SCF/6-31G(d), B3LYP/6-31G(2df,p) (scaled by 0.9854), and to zero-point energies estimated from molecular stoichiometry. Sixty-nine experimental zero-point energies have also been used to check the quality of the various methods. The scaled HF-SCF and B3LYP zero-point energies show 0.4, and the stoichiometric and the proposed REZEP methods show a 1.0 kcal/mol average absolute deviation from the experimental results. New parameters have been developed for the stoichiometric method that reduces the average absolute deviation from the experimental results to 0.7 kcal/mol.

Original languageEnglish
Pages (from-to)1833-1839
Number of pages7
JournalJournal of Physical Chemistry A
Volume107
Issue number11
DOIs
Publication statusPublished - Mar 20 2003

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zero point energy
Stoichiometry
Atoms
Molecules
self consistent fields
molecules
deviation
stoichiometry
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Rapid estimation of zero-point energies of molecules using Hartree-Fock atomic partial charges. / Ruzsinszky, Adrienn; Kristyán, S.; Margitfalvi, József L.; Csonka, G.

In: Journal of Physical Chemistry A, Vol. 107, No. 11, 20.03.2003, p. 1833-1839.

Research output: Contribution to journalArticle

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