非正交基空间理论及其在计算化学中的应用

本文采用Ｄｉｒａｃ符号表示基矢量，并引入伴基矢量的定义，从而建立了单位算符的两种表示形式。利用单位算符可以使运动方程转化为矩阵方程，并使方程求解转化为一系列基矢的变换过程。附录中给出子程序ＳＹＭＳＯＬ，它具有多种功能：对称矩阵三角化、对称线性方程组求解、将广义特征值问题化为标准型等。本文还给出了求解最佳定域分子轨道的方法。

Nonorthonormal Basis Space Theory and its Application in Computational Chemistry

The Dirac notation is used to represent the basis vector and the definition of the adjoint basis vector is introduced, therefore two representations of unit operator are established. By using the unit operator, equations of motion can be transformed into matrix equations, and their solution can thus be reduced to a series of basis vector transformations. Subroutine SYMSOL given in the appendix has several functions: reducing symmetrical matrix to triangular form, solving the set of linear symmetrical equations, reducing the generlized eigenvalue problem to standard one, etc.. The method of finding optimum localized molecular orbitals is also given in this paper.