Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions

Haruyuki Nakano, Junji Nakatani, Kimihiko Hirao

Research output: Contribution to journalArticlepeer-review

51 Citations (Scopus)

Abstract

Based on quasi complete active space self-consistent field (QCAS-SCF) reference functions, a quasi-degenerate perturbation theory (QDPT) was presented. Using a diagrammatic approach, a computational scheme to second-order was described. Second-order effective Hamiltonian consisted of the contribution from external excitation which involved core/or/and virtual orbitals, and internal excitations, which involved only active orbitals.

Original languageEnglish
Pages (from-to)1133-1141
Number of pages9
JournalJournal of Chemical Physics
Volume114
Issue number3
DOIs
Publication statusPublished - Jan 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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