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Fully optimized contracted Gaussian basis sets for atoms Li to Kr

Published in The Journal of Chemical Physics • Aug 15, 1992
Authors:
Ansgar Schäfer
,
Hans Horn
,
Reinhart Ahlrichs

Abstract

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.

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