ArticleJournal of molecular modeling2020
All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Article
- ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations.Journal of molecular modeling · 2021Article
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3 authors.
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Abstract
Non-relativistic and Douglas-Kroll-Hess (DKH) basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides are generated. These sets are appropriated to describe electrons away from the nuclei. Using the DKH augmented sets along with the B3LYP functional, bond lengths, dissociation energies, harmonic vibrational frequencies, adiabatic ionization potentials, adiabatic electron affinities, and dipole moments for CaH, SrH, and BaH are computed. These results agree well with the most recent experimental and benchmark theoretical data published in the literature. The DKH mean dipole polarizabilities reported in this work for some elements are close to the recommended values. Scalar relativistic effects are also estimated.
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