✦ LIBER ✦

On the calculation of transition moments between states described in different orbital basis

✍ Scribed by Charles W. Bauschlicher Jr.

Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 570 KB
Volume: 5
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540050511

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✦ Synopsis

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 presented.

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