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 |
| 巻 | 29 |
| 号 | 5 |
| DOI | |
| 出版ステータス | Published - 2008 4月 15 |
ASJC Scopus subject areas
- 化学 (全般)
- 計算数学