title: Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory.
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.
authors: Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan.
authors: Yutaka
authors: Y
authors: Imamura
authors: Hiroyoshi
authors: H
authors: Kiryu
authors: Hiromi
authors: H
authors: Nakai
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D004583:Electrons; D008956:Models, Chemical; D009716:Numerical Analysis, Computer-Assisted; D011789:Quantum Theory; D013816:Thermodynamics