The organization of a computer code to compute transition moments between states described in different orbital basis sets (a nonorthogonal transition moment) is described. The code is organized to minimize redundant work and allow efficient threshold checking. Three sample calculations are presente
Dynamics of the transition of N2 between different adsorption states on Fe
โ Scribed by D. Borgmann; F. Kroninger; P. Steidl; G. Wedler
- Publisher
- Elsevier Science
- Year
- 1987
- Weight
- 46 KB
- Volume
- 189-190
- Category
- Article
- ISSN
- 0167-2584
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