Publication
The Journal of Chemical Physics
Paper

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

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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

29 Jun 2004

Publication

The Journal of Chemical Physics

Authors

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