CIF2Cell: Generating geometries for electronic structure programs
✍ Scribed by Torbjörn Björkman
- Book ID
- 108107694
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 123 KB
- Volume
- 182
- Category
- Article
- ISSN
- 0010-4655
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The PC program IGOR2 can be used to generate chemical reactions as well as structural features of molecules. The mode of operation and the practical use of IGOR2 are explained. Its application is illustrated by example runs that are described in detail. The IGOR2 program and the example data files a
This paper describes the logic of a dynamic algorithm for a general 2D Delaunay triangulation of arbitrarily prescribed interior and boundary nodes. The complexity of the geometry is completely arbitrary. The scheme is free of specific restrictions on the input of the geometrical data. The scheme ge