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二次组态相互作用

十月 19, 2023

二次组态相互作用[1]（英語：Quadratic configuration interaction，简称QCI）是一种对组态相互作用的扩展[2]，它修正了单、双激发组态相互作用（CISD）的大小一致性问题[3]。

参考资料 编辑

  1. ^ John A. Pople, Martin Head‐Gordon, and Krishnan Raghavachari. Quadratic configuration interaction. A general technique for determining electron correlation energies. The Journal of Chemical Physics (American Institute of Physics). 1987, 87 (10): 5968–35975. Bibcode:1987JChPh..87.5968P. doi:10.1063/1.453520. 
  2. ^ David Maurice and Martin Head-Gordon. Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone. Molecular Physics (Taylor & Francis). May 10, 1999, 96 (10): 1533–1541. Bibcode:1999MolPh..96.1533M. doi:10.1080/00268979909483096. 
  3. ^ Martin Head-Gordon, Rudolph J. Rico, Manabu Oumi, and Timothy J. Lee. A doubles correction to electronic excited states from configuration interaction in the space of single substitutions. Chemical Physics Letters (Elsevier). 1994, 219 (1–2): 21–29. Bibcode:1994CPL...219...21H. doi:10.1016/0009-2614(94)00070-0. 

十月 19, 2023
二次组态相互作用, 英語, quadratic, configuration, interaction, 简称qci, 是一种对组态相互作用的扩展, 它修正了单, 双激发组态相互作用, cisd, 的大小一致性问题, 参考资料, 编辑, john, pople, martin, head, gordon, krishnan, raghavachari, quadratic, configuration, interaction, general, technique, determining, electron, . 二次组态相互作用 1 英語 Quadratic configuration interaction 简称QCI 是一种对组态相互作用的扩展 2 它修正了单 双激发组态相互作用 CISD 的大小一致性问题 3 参考资料 编辑 John A Pople Martin Head Gordon and Krishnan Raghavachari Quadratic configuration interaction A general technique for determining electron correlation energies The Journal of Chemical Physics American Institute of Physics 1987 87 10 5968 35975 Bibcode 1987JChPh 87 5968P doi 10 1063 1 453520 David Maurice and Martin Head Gordon Analytical second derivatives for excited electronic states using the single excitation configuration interaction method theory and application to benzo a pyrene and chalcone Molecular Physics Taylor amp Francis May 10 1999 96 10 1533 1541 Bibcode 1999MolPh 96 1533M doi 10 1080 00268979909483096 Martin Head Gordon Rudolph J Rico Manabu Oumi and Timothy J Lee A doubles correction to electronic excited states from configuration interaction in the space of single substitutions Chemical Physics Letters Elsevier 1994 219 1 2 21 29 Bibcode 1994CPL 219 21H doi 10 1016 0009 2614 94 00070 0 nbsp 这是一篇與化学相關的小作品 你可以通过编辑或修订扩充其内容 查论编 取自 https zh wikipedia org w index php title 二次组态相互作用 amp oldid 70319573, 维基百科，wiki，书籍，书籍，图书馆，

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