The interdependence and optimization of Gaussian function representations for the fluorine atom

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

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Three different series of Gaussian basis sets of different dimensions were optimized for the fluorine atom. The basis sets were chosen from a series of function spaces of increasing dimension and each set was subsequently optimized by the method of conjugate gradients. The interdependence of optimum s and p type basis functions and the effects of cross representations were analyzed. The relation between the optima of different basis spaces and the predictability of optimum basis sets were investigated. The ratios of the orbital exponents showed systematic variations when the dimension of the basis space was extended.

Original languageEnglish
Pages (from-to)632-637
Number of pages6
JournalThe Journal of Chemical Physics
Volume64
Issue number2
Publication statusPublished - 1976

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Fluorine
fluorine
Atoms
optimization
atoms
function space
exponents
orbitals
gradients

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The interdependence and optimization of Gaussian function representations for the fluorine atom. / Kari, Roy E.; Mezey, Paul G.; Csizmadia, I.

In: The Journal of Chemical Physics, Vol. 64, No. 2, 1976, p. 632-637.

Research output: Contribution to journalArticle

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