二次组态相互作用

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二次组态相互作用[1]英语Quadratic configuration interaction,简称QCI)是一种对组态相互作用的扩展[2],它修正了所有组态相互作用方法计算单激发态和双激发态的大小一致性问题[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.