小分子简正坐标分析计算程序

Program of Normal Coordination Analysis for Small Molecules

本文提供一个用ＢＡＳＩＣ语言编写的简正坐标分析计算程序．它采用修正的简单价力场， 运用阻尼微扰法精修力常数，适合于小分子做振动光谱分析．

A program of the normal coordination analysis in BASIC language has been pro- posed for the analysis or vibration spectra or the small molecules. It adopts the modifled Simple-Valence-Field and utilizes the damping perturbation method for the accurate revision of the force constants in the calculation.