Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4

Raymond A. Poirier, Raymond Daudel, I. Csizmadia

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Comparison of the molecular Q‐optimized and molecular gradient optimized carbon basis sets for CH4 showed that molecular Q optimization is an excellent substitute to the more expensive molecular gradient optimization. The parameter Q of the Q optimization is related to the population (i.e., net charge) on the atom.

Original languageEnglish
Pages (from-to)711-718
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume19
Issue number4
DOIs
Publication statusPublished - 1981

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ASJC Scopus subject areas

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

Cite this

Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4 . / Poirier, Raymond A.; Daudel, Raymond; Csizmadia, I.

In: International Journal of Quantum Chemistry, Vol. 19, No. 4, 1981, p. 711-718.

Research output: Contribution to journalArticle

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