Fully optimized contracted Gaussian basis sets for atoms Li to Kr

作者：Ansgar Schäfer, Hans W. Horn, Reinhart Ahlrichs · 发表于：The Journal of Chemical Physics · 年份：1992 · DOI：10.1063/1.463096 · 被引用次数：9671 · 研究领域：Atomic and Molecular Physics、Advanced Chemical Physics Studies、Cold Atom Physics and Bose-Einstein Condensates

Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction coefficients.