Treatment of excited states in the CASSC
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J. Almlöf; A. V. Nemukhin; A. Heiberg
📂
Article
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1981
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John Wiley and Sons
🌐
English
⚖ 587 KB
## 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 fiel