Improving convergence in force field calculations

Research output: Contribution to journalArticle

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Abstract

A connection is ahown to exist between the eigenvalues of the matrix RTWR and the dispersion of calculated force constants. Either of these quantities can be used in automatically modifying the force field correction vector in order to improve convergence in least-squares calculations.

Original languageEnglish
Pages (from-to)300-301
Number of pages2
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume24
Issue number3
DOIs
Publication statusPublished - Mar 1968

ASJC Scopus subject areas

  • Engineering(all)

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