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Potential energy curves for diatomic molecules calculated with numerical basis functions

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Details

Original languageEnglish
Pages (from-to)261-268
Number of pages8
JournalChemical Physics
Volume109
Issue number2-3
DOIs
Publication statusPublished - 15 Nov 1986
Externally publishedYes
Publication typeA1 Journal article-refereed

Abstract

A computational scheme for molecules is presented for the evaluation of total enregy properties such as potential energy curves and vibrational frequencies. The calculations are performed within the local density approximation utilizing the LCAO MO scheme with numerical basis functions, and multipole expansion of the molecular charge density is used to obtain the molecular potential. The total energy expression is written in terms of matrix elements already used for solving one-electron equations, and hence any evaluation of explicit integrals over charge density is avoided. The accuracy of the method and the effect of basis set incompleteness are studied for the CO and N2 molecules and compared with fully numerical (basis-free) results.