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Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
http://hdl.handle.net/2237/7066
http://hdl.handle.net/2237/70662cbfb592-7699-48a5-9ae3-3b56089653ba
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JChemPhys_121_117.pdf (173.5 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 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 |
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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 | ||||||
| 内容記述タイプ | Abstract | |||||
| 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 | |||||
| 出版者 | ||||||
| 出版者 | American Institute of Physics | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | 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 |
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| フォーマット | ||||||
| 値 | 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 | |||||
