Normal Coordinate Calculations on a Microcomputer ag
| Autor: | B. Weiss-Lopez, Charles P. Nash, W.H. Fink |
|---|---|
| Rok vydání: | 1985 |
| Předmět: |
Computer program
Chemistry General Chemical Engineering Applied Microbiology and Biotechnology Force field (chemistry) law.invention Classical mechanics law Microcomputer Computer Science::Programming Languages Molecule Cartesian coordinate system Valence bond theory Constraint matrix Algorithm Biotechnology |
| Zdroj: | Computers & Chemistry. 9:237-245 |
| ISSN: | 0097-8485 |
| DOI: | 10.1016/0097-8485(85)80010-3 |
| Popis: | A program in Basic for the calculation of vibrational frequencies of molecules is presented. The program solves the problem inmass-weighted Cartesian coordinates. Since it makes use of the constraint matrix formulation, both Valence Bond and Urey-Bradley Force Field calculations can be performed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|