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Test applications of a new SCF method for excited states

✍ Scribed by Renato Colle; Alessandro Fortunelli; Oriano Salvetti

Publisher
Springer
Year
1989
Tongue
English
Weight
542 KB
Volume
75
Category
Article
ISSN
1432-2234

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## Abstract An SCF scheme for excited states of closed‐shell systems based on the direct minimization technique is discussed. The utility of the scheme is tested for several excited states of H~2~O. The contribution of various tyeps of optimization of orbitals occupied in the excited state is discu