MOLVIB - A FLEXIBLE PROGRAM FOR FORCE-FIELD CALCULATIONS

被引：728

作者：

SUNDIUS, T

机构：

[1] University of Helsinkin, Dept. of Physics, SF-00170 Helsinki

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1990年 / 218卷

关键词：

D O I：

10.1016/0022-2860(90)80287-T

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A description is given of MOLVIB, a Fortran program for classical harmonic force field calculations on free and crystalline molecules. All the calculations are done in mass-weighted cartesian coordinates, which eliminates most problems with redundant coordinates. The force field is refined by a modified least squares method. The program is well suited for large overlay calculations and can handle different types of force fields. © 1990.

引用

页码：321 / 326

页数：6

共 14 条

[1]

Duncanand J.L., 1981, J MOL STRUCT, V76, P65

[2] NORMAL COORDINATES - GENERAL THEORY, REDUNDANT COORDINATES, AND GENERAL ANALYSIS USING ELECTRONIC COMPUTERS [J].