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All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in

I B Ferreira1, C T Campos1,2, F E Jorge3

  • 1Departamento de Física, Universidade Federal do Espírito Santo, Vitória, ES, 29060-900, Brazil.

Journal of Molecular Modeling
|April 9, 2020
PubMed

Keywords:
Atomic and molecular propertiesDFT calculationsHe, Ca, Sr, Ba, and lanthanidesNon-relativistic and DKH basis sets

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