Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 7, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4976130
Keywords
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Funding
- Max Planck Society
- NSERC
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An 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. Published by AIP Publishing.
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