摘要
本文报告了变尺度法(BFS)在分子几何构型优化中的应用。该法数值稳定性好,收敛速度快,能量梯度以差分法计算,因此容易应用到各种半经验的和从头计算量子化学方法中去。文中给出将该法用于从头计算 MQ AB-80计算程序的一些算例。
The optimization of molecular geometries by rapidly convergent variable metric meth-od(BFS)was reported.The algorithm of finite differences was used in the evaluation of thegradient of energy.It is very easy to apply this optimization approach to various semi-em-pirical and ab initio molecular orbital calculations.Some examples were given for ab initiocalculations.
出处
《计算机与应用化学》
CAS
CSCD
1989年第2期147-150,共4页
Computers and Applied Chemistry
关键词
变尺度法
分子几何构型
优化
Variable metric method
Molicular geometry
Optimization
