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Modern quantum chemistry with [Open]Molcas

Francesco Aquilante1, Jochen Autschbach2, Alberto Baiardi3

  • 1Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

The Journal of Chemical Physics
|June 8, 2020
PubMed

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