Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Marcela Hrdá1, Tomáš Kulich, Michal Repiský

  • 1Department of Theoretical Chemistry, Institute of Inorganic Chemistry, Slovak Academy of Sciences, SK-84536, Bratislava, Slovakia.

Journal of Computational Chemistry
|July 5, 2014
PubMed

Keywords:
SCFcomputational efficiencydiagonalization-freefour-componentrelativistic effects

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