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

Michał Jaszuński, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Citations (Scopus)

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

Fingerprint

Gages
Magnetic properties
magnetic properties
completeness

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Generation of a basis set for the calculation of molecular magnetic properties. / Jaszuński, Michał; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 79, No. 1, 1981, p. 133-136.

Research output: Contribution to journalArticle

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