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  A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism

Dutta, A. K., Neese, F., & Izsák, R. (2017). A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of Chemical Physics, 146(21): 214111. doi:10.1063/1.4984618.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0007-6F2C-D Version Permalink: https://hdl.handle.net/21.11116/0000-0007-6F2D-C
Genre: Journal Article

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 Creators:
Dutta, Achintya Kumar1, Author           
Neese, Frank1, Author           
Izsák, Róbert1, Author           
Affiliations:
1Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2017-06-062017-06-07
 Publication Status: Issued
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4984618
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 146 (21) Sequence Number: 214111 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226