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          Institute: MPI für bioanorganische Chemie     Collection: MPI für bioanorganische Chemie     Display Documents



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ID: 733863.0, MPI für bioanorganische Chemie / MPI für bioanorganische Chemie
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
Authors:Dutta, Achintya Kumar; Nooijen, Marcel; Neese, Frank; Izsak, Robert
Language:English
Date of Publication (YYYY-MM-DD):2017
Title of Journal:Journal of Chemical Physics
Journal Abbrev.:J.Chem.Phys
Volume:146
Issue / Number:7
Start Page:074103-1
End Page:074103-12
Sequence Number of Article:074103
Review Status:Internal review
Audience:Experts Only
Abstract / Description: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.
Comment of the Author/Creator:Date: 2017, FEB 21 2017
External Publication Status:published
Document Type:Article
Version Comment:Automatic journal name synchronization
Communicated by:N. N.
Affiliations:MPI für bioanorganische Chemie
Identifiers:ISI:000394579500004 [ID No:1]
ISSN:0021-9606 [ID No:2]
DOI:10.1063/1.4976130 [ID No:3]
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