Molvib - A flexible program for force field calculations

✍ Scribed by T. Sundius

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 345 KB
• Volume: 218
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/0022-2860(90)80287-t

✦ Synopsis

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.