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
On the calculation of transition states
β Scribed by Dieter Poppinger
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 427 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0009-2614
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