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Coupled-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene

✍ Scribed by Watts, John D.; Gwaltney, Steven R.; Bartlett, Rodney J.


Book ID
115514816
Publisher
American Institute of Physics
Year
1996
Tongue
English
Weight
412 KB
Volume
105
Category
Article
ISSN
0021-9606

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Open-shell coupled-cluster method: Direc
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An open-shell coupled-cluster method for the direct calculation of excitation energies is presented. As a first test, applications to atomic Be and Ne are carried out, with exact inclusion of T, and T2 operators and lowest-order inclusion of T3. Quasicomplete model spaces are used. Two ionization p