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Multireference Møller-Plesset method with a complete active space configuration interaction reference function

Journal of Chemical Physics, ISSN: 0021-9606, Vol: 115, Issue: 2, Page: 621-629
2001
  • 62
    Citations
  • 0
    Usage
  • 17
    Captures
  • 0
    Mentions
  • 0
    Social Media
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Metrics Details

  • Citations
    62
    • Citation Indexes
      62
  • Captures
    17

Article Description

A multireference moller-plesset (MRMP) method with complete active space configuration interaction (CASCI) reference function was proposed to treat ground and excited states of molecules. Self-consistent field orbitals were used for constructing CASCI wave function to incorporate dynamic correlation in MRMP. Iterations and convergence difficulties were overcome by the use of CASCI reference function. The method was applied to study potential curves of the electronic states of dinitrogen, carbon monoxide and benzene.

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