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autoCAS: A Program for Fully Automated Multiconfigurational Calculations

Christopher J Stein1, Markus Reiher1

  • 1ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.

Journal of Computational Chemistry
|June 8, 2019
PubMed

Keywords:
CASSCFab initio calculationsquantum chemical calculations

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