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.
- Colle-Salvetti-type correction
- Cusp condition
- Nuclear orbital plus molecular orbital theory
- Nuclear-electron correlation
ASJC Scopus subject areas
- Computational Mathematics