Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems : Projection operator formalism
Journal of Chemical Physics 115 巻 8 号
3353-3560 頁
2001-08-22 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems : Projection operator formalism
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| 作成者 |
Nagata Takeshi
Saito Ko
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| 収録物名 |
Journal of Chemical Physics
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| 巻 | 115 |
| 号 | 8 |
| 開始ページ | 3353 |
| 終了ページ | 3560 |
| 抄録 |
The self-consistent field method for molecular interaction (SCF MI) by Gianinetti, Raimondi, and Tornaghi is extended to multi-component systems. A set of equations are written with projection operators, and the accurate approximate equations are derived. The method is applied to water clusters and to a fluoride anion complex with a water dimer. The calculated interaction energies are compared with those estimated with the counterpoise method, and they converge to smaller values for extensive basis sets. The underestimation of the binding energy results from the omission of the most part of charge transfer contribution in the wave function.
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| NDC分類 |
物理学 [ 420 ]
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| 言語 |
英語
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| 資源タイプ | 学術雑誌論文 |
| 出版者 |
American Institute of Physics
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| 発行日 | 2001-08-22 |
| 権利情報 |
Copyright (c) 2001 American Institute of Physics.
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| 出版タイプ | Version of Record（出版社版。早期公開を含む） |
| アクセス権 | オープンアクセス |
| 収録物識別子 |
[ISSN] 0021-9606
[DOI] 10.1063/1.1388039
[NCID] AA00694991
[DOI] http://dx.doi.org/10.1063/1.1388039
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