WEKO3
アイテム
Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms
https://hiroshima.repo.nii.ac.jp/records/2008963
https://hiroshima.repo.nii.ac.jp/records/20089634e791087-8018-4365-83dc-c9c08d8c54d7
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
TCA_117_137.pdf (278.6 KB)
|
| Item type | デフォルトアイテムタイプ_（フル）(1) | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-03-18 | |||||||||
| タイトル | ||||||||||
| タイトル | Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms | |||||||||
| 言語 | en | |||||||||
| 作成者 |
Iwata, Suehiro
× Iwata, Suehiro
× Nagata, Takeshi
|
|||||||||
| 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 | |||||||||
| 権利情報 | ||||||||||
| 権利情報 | Copyright (c) 2007 Springer-Verlag. "The original publication is available at www.springerlink.com" | |||||||||
| 主題 | ||||||||||
| 主題Scheme | NDC | |||||||||
| 主題 | 430 | |||||||||
| 内容記述 | ||||||||||
| 内容記述 | 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. | |||||||||
| 言語 | en | |||||||||
| 出版者 | ||||||||||
| 出版者 | Springer | |||||||||
| 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 | AO | |||||||||
| 出版タイプResource | http://purl.org/coar/version/c_b1a7d7d4d402bcce | |||||||||
| 関連情報 | ||||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | 10.1007/s00214-006-0157-6 | |||||||||
| 関連情報 | ||||||||||
| 関連タイプ | isVersionOf | |||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | http://dx.doi.org/10.1007/s00214-006-0157-6 | |||||||||
| 収録物識別子 | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 1432-881X | |||||||||
| 収録物識別子 | ||||||||||
| 収録物識別子タイプ | NCID | |||||||||
| 収録物識別子 | AA11133792 | |||||||||
| 開始ページ | ||||||||||
| 開始ページ | 137 | |||||||||
| 書誌情報 |
Theoretical Chemistry Accounts Theoretical Chemistry Accounts 巻 117, 号 1, p. 137-144, 発行日 2007-01 |
|||||||||
| 旧ID | 17134 | |||||||||
