MISC

査読有り
2012年

Long-Range-Corrected UDFT Study on Second Hyperpolarizabilities of Open-Shell Singlet Systems

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009)
  • Ryohei Kishi
  • ,
  • Sean Bonness
  • ,
  • Kyohei Yoneda
  • ,
  • Takashi Kubo
  • ,
  • Kenji Kamada
  • ,
  • Koji Ohta
  • ,
  • Benoit Champagne
  • ,
  • Edith Botek
  • ,
  • Takao Tsuneda
  • ,
  • Masayoshi Nakano

1504
開始ページ
651
終了ページ
654
記述言語
英語
掲載種別
記事・総説・解説・論説等(国際会議プロシーディングズ)
DOI
10.1063/1.4771779
出版者・発行元
AMER INST PHYSICS

The long-range correction (LC) scheme for the electron exchange in spin-unrestricted density functional theory (DFT), combined with the Becke-Lee-Yang-Parr exchange-correlation functional, i.e., LC-UBLYP, is applied to the calculation of the static second hyperpolarizabilities (gamma) of p-quinodimethane, o-dimethylenepyrrole, and o-dimethylenefuran, which have different diradical characters. The spin-unrestricted HF (UHF) and post-UHF electron correlation methods, e. g., spin-unrestricted Moller-Plesset nth-order perturbation theory [UMPn (n = 2, 4)], spin-unrestricted coupled cluster singles and doubles (UCCSD) and that with perturbative triples correction [ UCCSD(T)] methods as well as the conventional DFT and the spin-flip CI (SF-CI) methods, are applied to the model systems in order to compare the results with that obtained by the LC-UBLYP method. It is found that for the systems having intermediate and large diradical characters, the gamma values obtained by the LC-UBLYP method are in good agreement with those obtained by the UCCSD(T) method though it fails to reproduce the UCCSD(T) result for the system with small diradical character.

リンク情報
DOI
https://doi.org/10.1063/1.4771779
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000317113600081&DestApp=WOS_CPL
ID情報
  • DOI : 10.1063/1.4771779
  • ISSN : 0094-243X
  • Web of Science ID : WOS:000317113600081

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