A SIMPLE ALGORITHM FOR DETERMINING TOTAL ELECTRONIC-ENERGY BY THE EXTENDED HUCKEL MOLECULAR-ORBITAL METHOD

被引：2

作者：

MASAMURA, M

机构：

[1] Okayama Univ Dental Sch, Okayama, Jpn, Okayama Univ Dental Sch, Okayama, Jpn

来源：

COMPUTERS & CHEMISTRY | 1987年 / 11卷 / 04期

关键词：

MATHEMATICAL TECHNIQUES - Eigenvalues and Eigenfunctions - MOLECULES - PHYSICAL CHEMISTRY;

D O I：

10.1016/0097-8485(87)85007-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Only the total electronic energy is necessary to determine the molecular conformation or potential energy surface. A simple algorithm for determining the total electronic energy and orbital energies by the Extended Huckel Molecular Orbital Method (EHMO) are described.

引用

页码：299 / 300

页数：2