MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning

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Abstract

A quasidegenerate perturbation theory (QDPT) with Epstein-Nesbet partitioning based on MCSCF reference functions is presented. The formulas for CSF-based matrix operations are derived. They are applied to the systems BeH2 and CO, and compared with other methods. The potential energy curves agree well with those of the full-CI or MR-CI methods.

Original languageEnglish
Pages (from-to)372-378
Number of pages7
JournalChemical Physics Letters
Volume207
Issue number4-6
DOIs
Publication statusPublished - May 28 1993
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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