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Get Free AccessAn efficient scheme for the automatic selection of an active space for similarity transformed equations of motion (STEOM) coupled cluster method is proposed. It relies on state averaged configuration interaction singles (CIS) natural orbitals and makes it possible to use STEOM as a black box method. The performance of the new scheme is tested for singlet and triplet valence, charge transfer, and Rydberg excited states.
Achintya Kumar Dutta, Marcel Nooijen, Frank Neese, Róbert Izsák (2017). Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics, 146(7), DOI: 10.1063/1.4976130.
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Type
Article
Year
2017
Authors
4
Datasets
0
Total Files
0
Language
English
Journal
The Journal of Chemical Physics
DOI
10.1063/1.4976130
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