On the construction of double group molecular symmetry functions

L Visscher*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

50 Citations (Scopus)

Abstract

A new procedure for constructing double group symmetry functions is presented. Using this method integrals over Hermitian operators can become real quantities, even though the integrand and the functions themselves are complex. This is especially of interest to 4-component relativistic methods that use the Dirac-Coulomb Hamiltonian directly in electronic structure calculations.

Original languageEnglish
Pages (from-to)20-26
Number of pages7
JournalChemical Physics Letters
Volume253
Issue number1-2
Publication statusPublished - 26-Apr-1996

Keywords

  • TIME-REVERSAL SYMMETRY
  • SPINORS
  • POLYATOMICS

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