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  1. C100 医学部/医学系研究科
  2. C100a 雑誌掲載論文
  3. 学術雑誌

Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures

http://hdl.handle.net/2237/7066
http://hdl.handle.net/2237/7066
2cbfb592-7699-48a5-9ae3-3b56089653ba
名前 / ファイル ライセンス アクション
JChemPhys_121_117.pdf JChemPhys_121_117.pdf (173.5 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2006-10-25
タイトル
タイトル Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
言語 en
著者 Ten-no, Seiichiro

× Ten-no, Seiichiro

WEKO 14068

en Ten-no, Seiichiro

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アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報 Copyright (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
抄録
内容記述 A rational generator, which fulfills the cusp conditions for singlet and triplet electron pairs, is proposed and applied to explicitly correlated second order Møller–Plesset perturbation theory calculations. It is shown that the generator in conjunction with frozen geminals improves the convergence of correlation energy without introducing any variational parameters in explicitly correlated functions. A new scheme for three-electron integrals based on numerical quadratures is also illustrated. The method is tested for the convergence of reaction enthalpies with various basis sets.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 American Institute of Physics
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1063/1.1757439
ISSN
収録物識別子タイプ PISSN
収録物識別子 0021-9606
書誌情報 en : The Journal of Chemical Physics

巻 121, 号 1, p. 117-129, 発行日 2004-07-01
フォーマット
application/pdf
著者版フラグ
値 publisher
URI
識別子 http://hdl.handle.net/2237/7066
識別子タイプ HDL
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