SYMAPPS-1.0 - A SOFTWARE PACKET FOR GROUP THEORETICAL APPLICATIONS TOMOLECULAR SYMMETRY

Authors
NEDWED K GATTERER K FRITZER HP
Citation
K. Nedwed et al., SYMAPPS-1.0 - A SOFTWARE PACKET FOR GROUP THEORETICAL APPLICATIONS TOMOLECULAR SYMMETRY, Computers & chemistry, 18(4), 1994, pp. 371-376
Citations number
10
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
18
Issue
4
Year of publication
1994
Pages
371 - 376
Database
ISI
SICI code
0097-8485(1994)18:4<371:S-ASPF>2.0.ZU;2-X
Abstract
A computer program for automatic point group determinations of given m olecules has been developed. The geometry of the molecule may be defin ed via absolute or internal (Z-matrix) coordinates. For correcting pur poses and for demonstrations, the three-dimensional shape of the molec ule may be displayed on screen in both outline and spacefill mode. Eve n the point groups of distorted molecules may be determined. The exten t of distortion is judged by an uncertainty parameter T. The software called SYMAPPS 1.0 runs under DOS on IBM PC or compatible systems.