2000年11月
MP2, Tamm-Dancoff, and RPA methods based on the generalized HF solution
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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- 巻
- 80
- 号
- 4-5
- 開始ページ
- 701
- 終了ページ
- 707
- 記述言語
- 英語
- 掲載種別
- DOI
- 10.1002/1097-461X(2000)80:4/5<701::AID-QUA19>3.0.CO;2-K
- 出版者・発行元
- JOHN WILEY & SONS INC
A Hartree-Fock (HF) method dealing with general spin orbitals (GSO) of the form phi (alpha)alpha + phi (beta)beta is called a generalized HF (GHF) method. This method can provide a characteristic electronic state with noncollinear spin configuration. Therefore, it is interesting to apply the method to spin-frustrated systems. In this study we have developed ab initio GSO-based second-order Moller-Plesset (MP2), Tamm-Dancoff approximation (TDA), and random-phase approximation (RPA) methods. Further these methods, including GHF, were applied to the H-3 molecule and obtained ground states and excited states of the molecule are discussed. The GSO-based MP2 method gave a similar energy surface to one of GHF The GSO-based TDA and RPA methods found that excitations between the two states correspond to two different GHF solutions. (C) 2000 John Wiley & Sons, Inc.
- リンク情報
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- DOI
- https://doi.org/10.1002/1097-461X(2000)80:4/5<701::AID-QUA19>3.0.CO;2-K
- CiNii Articles
- http://ci.nii.ac.jp/naid/80011912582
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000165108300018&DestApp=WOS_CPL
- ID情報
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- DOI : 10.1002/1097-461X(2000)80:4/5<701::AID-QUA19>3.0.CO;2-K
- ISSN : 0020-7608
- CiNii Articles ID : 80011912582
- Web of Science ID : WOS:000165108300018