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

Yutaka Imamura, Hiroyoshi Kiryu, Hiromi Nakai

研究成果: Article

27 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)735-740
ページ数6
ジャーナルJournal of Computational Chemistry
29
5
DOI
出版ステータスPublished - 2008 4 15

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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