Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms
Theoretical Chemistry Accounts 117 巻 1 号
137-144 頁
2007-01 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms
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| 作成者 |
Nagata Takeshi
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| 収録物名 |
Theoretical Chemistry Accounts
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| 巻 | 117 |
| 号 | 1 |
| 開始ページ | 137 |
| 終了ページ | 144 |
| 抄録 |
The second order perturbation theory based on the locally projected molecular orbitals is devel- oped. A few test calculations with cc-pVDZ and aug-cc-pVDZ basis sets are carried out for the dimers, (H2O)2 and (HF)2. The charge transfer terms remove the de.ciency of the locally projected self-consistent .eld method for molecular interaction (LP SCF MO MI), and the potential energy curves calculated with aug-cc-pVDZ are very close to the corresponding curves of the counterpoise corrected SCF energy. Only after adding the spin-exchanged dispersion type to the dispersion and intra-molecular pair correlation terms, the calculated potential energy curves become close to those of the couterpoise corrected second order Moller-Plesset (MP2). Pragmatic approaches for reducing the in.uence of the basis set superposition error are proposed.
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| NDC分類 |
化学 [ 430 ]
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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 |
Springer
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| 発行日 | 2007-01 |
| 権利情報 |
Copyright (c) 2007 Springer-Verlag. "The original publication is available at www.springerlink.com"
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| 出版タイプ | Author’s Original（十分な品質であるとして、著者から正式な査読に提出される版） |
| アクセス権 | オープンアクセス |
| 収録物識別子 |
[ISSN] 1432-881X
[DOI] 10.1007/s00214-006-0157-6
[NCID] AA11133792
[DOI] http://dx.doi.org/10.1007/s00214-006-0157-6
～の異版である
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