Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
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In this paper, Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations for boron-neon atoms through neon and xenon.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 reactionsread more
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References
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