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