Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

Yutaka Imamura, Hiroyoshi Kiryu, Hiromi Nakai

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

A Colle-Salvetti (CS)-type electron-nucleus correction in the nuclear orbital plus molecular orbital theory is proposed. The CS-type correction is designed to satisfy the cusp condition for the electron-nucleus interaction. Since the CS-type correction is expressed in terms of the electron and nucleus densities, its evaluation is computationally feasible. Numerical assessment confirms that the CS-type correction performs well for the small G2 set.

Original languageEnglish
Pages (from-to)735-740
Number of pages6
JournalJournal of Computational Chemistry
Volume29
Issue number5
DOIs
Publication statusPublished - 2008 Apr 15

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Keywords

  • Colle-Salvetti-type correction
  • Cusp condition
  • Nuclear orbital plus molecular orbital theory
  • Nuclear-electron correlation

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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