Geometry optimization using symmetry coordinates

H. Kondo, H. H. Jaffé, H. Y. Lee, William J. Welsh

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


The use of symmetry coordinates (SC) in geometry optimization is discussed. A computer program incorporating the use of sc, together with analytical calculation of the gradient and quadratic acceleration, is described. Also reported are careful test results on a series of small molecules and typical results with a long series of molecules up to quite large size (40–60 atoms).

Original languageEnglish (US)
Pages (from-to)84-88
Number of pages5
JournalJournal of Computational Chemistry
Issue number1
StatePublished - Feb 1984
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics


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