Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Reference20 articles.
1. Relativistic Gaussian basis sets for molecular calculations: H–Xe
2. Relativistic Gaussian basis sets for molecular calculations: Cs–Hg
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4. Prolapses in four-component relativistic Gaussian basis sets
5. Comments on relativistic basis sets
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1. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon;Journal of Computational Chemistry;2023-08-23
2. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon;Journal of Computational Chemistry;2022-09-03
3. On polarization functions for Gaussian basis sets;Journal of Molecular Modeling;2020-09-30
4. Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements;Journal of Chemical Theory and Computation;2017-01-06
5. Theoretical grounds of relativistic methods for calculation of spin–spin coupling constants in nuclear magnetic resonance spectra;Russian Chemical Reviews;2016-04-30
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