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  Towards a pair natural orbital coupled cluster method for excited states

Dutta, A. K., Neese, F., & Izsák, R. (2016). Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics, 145(3): 034102. doi:10.1063/1.4958734.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0007-84CA-0 Version Permalink: https://hdl.handle.net/21.11116/0000-0007-84CB-F
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: The use of back-transformed pair natural orbitals in the calculation of excited state energies, ionization potentials, and electron affinities is investigated within the framework of equation of motion coupled cluster theory and its similarity transformed variant. Possible approaches to a more optimal use of pair natural orbitals in these methods are indicated.

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Language(s): eng - English
 Dates: 2016-07-082016-07-21
 Publication Status: Issued
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4958734
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 145 (3) Sequence Number: 034102 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226