Author:
Godbout Nathalie,Salahub Dennis R.,Andzelm Jan,Wimmer Erich
Abstract
Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations. This first paper deals with the atoms boron through neon. Subsequent papers will provide a list through xenon. The basis sets have been tested for their ability to give equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments. These results indicate that the present optimization technique yields reliable basis sets for molecular calculations. Keywords: Gaussian basis sets, density functional theory, boron–neon, geometries, energies of reactions.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
3046 articles.
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