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  1. H120 物質科学国際研究センター
  2. H120a 雑誌掲載論文
  3. 学術雑誌

A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital framework

http://hdl.handle.net/2237/00032518
http://hdl.handle.net/2237/00032518
2a93d703-3c62-4f7c-937c-359fa42af746
名前 / ファイル ライセンス アクション
1_5142622.pdf 1_5142622 (1.6 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2020-07-16
タイトル
タイトル A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital framework
言語 en
著者 Saitow, Masaaki

× Saitow, Masaaki

WEKO 100627

en Saitow, Masaaki

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Yanai, Takeshi

× Yanai, Takeshi

WEKO 100628

en Yanai, Takeshi

Search repository
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 2020 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. v.152, n.11, 2020, p.114111) and may be found at (http://dx.doi.org/10.1063/1.5142622).
抄録
内容記述 The Complete-Active Space Second-order Perturbation Theory (CASPT2) has been one of the most widely-used methods for reliably calculating electronic structures of multireference systems. Because of its lowest level treatment of dynamic correlation, it has a high computational feasibility; however, its accuracy in some cases falls short of needs. Here, as a simple yet higher-order alternative, we introduce a hybrid theory of the CASPT2 and a multireference variant of the Coupled-Electron Pair Approximation (CEPA), which is a class of high level correlation theory. A central feature of our theory (CEPT2) is to use the two underlying theories for describing different divisions of correlation components based on the full internal contraction framework. The external components, which usually give a major contribution to the dynamic correlation, are intensively described using the CEPA Ansatz, while the rests are treated at the CASPT2 level. Furthermore, to drastically reduce the computational demands, we have incorporated the pair-natural orbital (PNO) method into our multireference implementations. This development, thus, requires highly complex derivations and coding, while it has been largely facilitated with an automatic expression and code generation technique. To highlight the accuracy of the CEPT2 approach and to assess the errors caused by the PNO truncation, benchmark calculations are shown on small- to medium-size molecules, illustrating the high accuracy of the present CEPT2 model. By tightening the truncation thresholds, the PNO-CEPT2 energy converges toward the canonical counterpart and is more accurate than that of PNO-CASPT2 as long as the same truncation thresholds are used.
言語 en
内容記述タイプ Abstract
内容記述
内容記述 ファイル公開:2021/03/21
言語 ja
内容記述タイプ Other
出版者
言語 en
出版者 AIP Publishing
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/10.1063/1.5142622
ISSN(print)
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 152, 号 11, p. 114111, 発行日 2020-03-21
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