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Treatment of excited states in the CASSCF method: Application to BO

✍ Scribed by J. Almlöf; A. V. Nemukhin; A. Heiberg

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
587 KB
Volume
20
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The CASSCF method has been applied to some excited states of the BO molecule. Only portions of the full potential curves could be obtained with the help of the usual two‐step procedure. It was possible to complete the curves and to consider other excited states by using an averaged field technique. In this approach the energies were computed with orbitals that were self‐consistently determined with first‐ and second‐order density matrices averaged over several states.

📜 SIMILAR VOLUMES

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