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Relativistic Gaussian functions for atoms by fitting numerical results with adaptive nonlinear least-square algorithm

A Hu1,2, P Otto1, J Ladik1

  • 1Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich-Alexander University Erlangen-Nürnberg, D-91058 Erlangen, Egerlandstrasse 3, Germany.

Journal of Computational Chemistry
|August 11, 2021
PubMed

Keywords:
adaptive non-linear fittingrelativistic Gaussian basis setrelativistic Hg atom calculation

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