Uniform quality gaussian basis sets for organo‐silicon compounds

P. G. Mezey, K. Yates, G. Theodorakopoulos, I. Csizmadia

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

By applying the powerful direct optimization technique of conjugate gradients as adapted for the optimization of an open shell energy functional, a uniformly balanced (15s 10p) Gaussian basis set was obtained for the silicon atom. The quality of this basis set, as defined in terms of “exponent forces” or energy gradient |g|, is compatible with the quality of suitably chosen (10s 5p) carbon and (5s) hydrogen basis sets. Contractions better than double zeta were determined for all three bases of Si, C, and H. Using the primitive and contracted bases, ab initio SCF MO calculations were carried out on molecules of SiH4, CH4, and H2. Some of the computed results obtained for H2C = SiH2 are also included as an illustration for organo‐silicon compounds.

Original languageEnglish
Pages (from-to)247-254
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume12
Issue number2
DOIs
Publication statusPublished - 1977

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Organosilicon Compounds
gradients
optimization
Silicon
contraction
self consistent fields
Hydrogen
Carbon
exponents
Atoms
Molecules
energy
carbon
silicon
hydrogen
atoms
molecules

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 organo‐silicon compounds. / Mezey, P. G.; Yates, K.; Theodorakopoulos, G.; Csizmadia, I.

In: International Journal of Quantum Chemistry, Vol. 12, No. 2, 1977, p. 247-254.

Research output: Contribution to journalArticle

Mezey, P. G. ; Yates, K. ; Theodorakopoulos, G. ; Csizmadia, I. / Uniform quality gaussian basis sets for organo‐silicon compounds. In: International Journal of Quantum Chemistry. 1977 ; Vol. 12, No. 2. pp. 247-254.
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