Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

An efficient computational scheme for using the relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions is implemented. The scheme is based on the matrix element between the reference and the zero- to two-electron ionized determinants. Comparison with a previous scheme based on diagrams is made using the excitation spectra of [PtCl4]2-, CH3I, and H2CO as examples, and the efficiency of the scheme is illustrated.

Original languageEnglish
Pages (from-to)164-169
Number of pages6
JournalChemical Physics Letters
Volume442
Issue number1-3
DOIs
Publication statusPublished - Jul 6 2007

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions'. Together they form a unique fingerprint.

  • Cite this