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



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ID: 733862.0, MPI für bioanorganische Chemie / MPI für bioanorganische Chemie
A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism
Authors:Dutta, Achintya Kumar; 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:21
Start Page:214111-1
End Page:214111-14
Sequence Number of Article:214111
Review Status:Internal review
Audience:Experts Only
Abstract / Description:A simple scheme for calculating approximate transition moments within the framework of the equation of motion coupled cluster method is proposed. It relies on a matrix inversion technique to calculate the excited state left eigenvectors and requires no additional cost over that of the excitation energy calculation. The new approximation gives almost identical UV-Vis spectra to that obtained using the standard equation of motion coupled cluster method with single and double excitations for molecules in a standard test set. Published by AIP Publishing.
Comment of the Author/Creator:Date: 2017, JUN 7 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:000402773800015 [ID No:1]
ISSN:0021-9606 [ID No:2]
DOI:10.1063/1.4984618 [ID No:3]
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