• Corpus ID: 16722295

SHAPE-CONSISTENT RELATIVISTIC EFFECTIVE POTENTIALS OF SMALL ATOMIC CORES

@inproceedings{Mosyagin2010SHAPECONSISTENTRE,
  title={SHAPE-CONSISTENT RELATIVISTIC EFFECTIVE POTENTIALS OF SMALL ATOMIC CORES},
  author={Nikolai S. Mosyagin and Andr{\'e}i V. Zaitsevskii and Anatoly V. Titov},
  year={2010}
}
Relativistic effective core potential (RECP) models for electronic structure calculations of atoms, molecules, clusters, and solids, satisfying the shape-consistence (norm conservation) requirement are presented and analyzed. To attain a high accuracy of predicting various physical properties with field-independent RECP models, both valence and subvalence (outer-core) electronic shells should be left for explicit treatment, so that only inner (“small”) electronic cores can be replaced by RECPs… 

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