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二次组态相互作用

2018-09-06 14:28:05     所属分类:计算化学

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],它修正了单、双激发组态相互作用(CISD)的大小一致性问题[3]

参考资料

  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 benzoapyrene 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. 
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