Generation of a basis set for the calculation of molecular magnetic properties

Michał Jaszuński, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

Completeness conditions have been applied in the theory of molecular magnetic properties to determine the best gauge for a given basis set. They can similarly be used to optimise the basis for a fixed gauge origin. Test results indicate that the gauge dependence of the calculated properties can be significantly reduced in this way.

Original languageEnglish (US)
Pages (from-to)133-136
Number of pages4
JournalChemical Physics Letters
Volume79
Issue number1
DOIs
StatePublished - 1981
Externally publishedYes

ASJC Scopus subject areas

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

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