Uniform quality Gaussian basis sets

Paul G. Mezey, Roy E. Kari, Imre G. Csizmadia

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

A direct optimization technique was applied to determine uniformly balanced, optimum (4s2p), (6s3p), (8s4p), and (10s5p) Gaussian basis sets for the first row atoms. These bases formally correspond to 2G, 3G, 4G, and 5G function representations per symmetry type per shell. The basis sets are throroughly balanced and all satisfy a rather rigorous quality criterion in terms of the local properties of the energy hypersurface over the space of the orbital exponents.

Original languageEnglish
Pages (from-to)964-969
Number of pages6
JournalThe Journal of Chemical Physics
Volume66
Issue number3
DOIs
Publication statusPublished - Jan 1 1977

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Uniform quality Gaussian basis sets'. Together they form a unique fingerprint.

  • Cite this