Uniform quality gaussian basis sets for molecular calculations. III. Charge optimized basis sets

R. A. Poirier, R. Daudel, I. Csizmadia

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Gradient optimized constrained (2s ≠ 2p) and unconstrained (2s ≠ 2p) Gaussian 3G basis sets are reported for the first‐row atoms and ions XO, for Q = −2 to +4. Analytic equations have been fitted to the logarithm of the exponents as a function of the nuclear charge Z and formal charge Q. Consequently only two parameters Z and Q have to be specified in order to completely define a basis set.

Original languageEnglish
Pages (from-to)693-710
Number of pages18
JournalInternational Journal of Quantum Chemistry
Volume19
Issue number4
DOIs
Publication statusPublished - 1981

ASJC Scopus subject areas

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

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