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 language | English |
|---|---|
| Pages (from-to) | 735-740 |
| Number of pages | 6 |
| Journal | Journal of Computational Chemistry |
| Volume | 29 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 2008 Apr 15 |
Keywords
- Colle-Salvetti-type correction
- Cusp condition
- Nuclear orbital plus molecular orbital theory
- Nuclear-electron correlation
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics