Publication
The Journal of Chemical Physics
Paper

Many-parameter alternant molecular orbital calculations for large cyclic systems with closed-shell structure

View publication

Abstract

Computer calculations of the energies for various ring systems with closed-shell structure have been carried out within the framework of the many-parameter alternant molecular orbital method. A significant improvement is obtained over the corresponding single-parameter results. Since the explicit energy minimizations are rather time consuming, some semiempirical relations between the relevant parameters are also discussed.

Date

Publication

The Journal of Chemical Physics

Authors

Share