Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
作者： Nathalie Godbout , Dennis R. Salahub , Jan Andzelm , Erich Wimmer
DOI: 10.1139/V92-079
关键词: Chemistry 、 Atomic physics 、 Dipole 、 Xenon 、 Basis (linear algebra) 、 Bond-dissociation energy 、 Gaussian 、 Neon 、 STO-nG basis sets 、 Density functional theory 、 Organic chemistry 、 General chemistry 、 Catalysis
摘要: … 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 …
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