Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule

Paul G. Mezey, Min H. Lien, Keith Yates, I. Csizmadia

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

An optimum (15s12p2d) Gaussian basis set was obtained for the Bromine atom by minimizing the open shell energy functional. In the minimization procedure the method of conjugate gradients was applied. The optimum (15s12p2d) basis set was contracted to an [8s6p2d] "double zeta" quality basis set and this contracted set was tested on the HBr molecule.

Original languageEnglish
Pages (from-to)75-80
Number of pages6
JournalTheoretica Chimica Acta
Volume40
Issue number1
DOIs
Publication statusPublished - Mar 1975

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Bromine
bromine
Atoms
gradients
Molecules
optimization
atoms
molecules
energy

Keywords

  • Bromine, optimized Gaussian basis for ∼
  • HBr

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule. / Mezey, Paul G.; Lien, Min H.; Yates, Keith; Csizmadia, I.

In: Theoretica Chimica Acta, Vol. 40, No. 1, 03.1975, p. 75-80.

Research output: Contribution to journalArticle

Mezey, Paul G. ; Lien, Min H. ; Yates, Keith ; Csizmadia, I. / Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule. In: Theoretica Chimica Acta. 1975 ; Vol. 40, No. 1. pp. 75-80.
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