Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon
Eriosvaldo Florentino Gusmão,
Roberto Luiz Andrade Haiduke
Abstract:Relativistic adapted Gaussian basis sets of small and medium sizes are presented in this study for all elements from cesium to radon, including some alternative electron configurations. Both basis sets are made free of variational prolapse, being developed by means of a polynomial version of the generator coordinate Dirac–Fock method. In addition, these sets were designed to be promptly used with two popular finite nuclear models, uniform sphere and Gaussian nuclei. The largest basis set errors found with the … Show more
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