Automatic active space selection for the similarity transformed equations of 
motion coupled cluster method

Dutta, Achintya Kumar; Nooijen, Marcel; Neese, Frank; Izsák, Róbert

doi:10.1063/1.4976130

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Automatic active space selection for the similarity transformed equations of motion coupled cluster method

Dutta, A. K., Nooijen, M., Neese, F., & Izsák, R. (2017). Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics, 146(7): 074103. doi:10.1063/1.4976130.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0007-6F22-7 Version Permalink: https://hdl.handle.net/21.11116/0000-0007-6F23-6

Genre: Journal Article

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Creators:
Dutta, Achintya Kumar¹, Author
Nooijen, Marcel², Author
Neese, Frank¹, Author
Izsák, Róbert¹, Author

Affiliations:
1Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886
2Department of Chemistry, University of Waterloo, 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada, ou_persistent22

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Abstract: 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.

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Language(s): eng - English

Dates: Published Online: 2017-02-17Date issued: 2017-02-21

Publication Status: Issued

Pages: 11

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Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: 10.1063/1.4976130

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Title: The Journal of Chemical Physics

Other : J. Chem. Phys.

Source Genre: Journal

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Publ. Info: Woodbury, N.Y. : American Institute of Physics

Pages: - Volume / Issue: 146 (7) Sequence Number: 074103 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226