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Assessment of DFT Exchange-Correlation Functionals for Evaluating the Multipolar Contributions to the Quadratic

Frédéric Castet1, Benoît Champagne2

  • 1Institut des Sciences Moléculaires (ISM), Université de Bordeaux , UMR 5255 CNRS, Cours de la Libération, 351, F-33405 Talence, France.

Journal of Chemical Theory and Computation
|November 24, 2015
PubMed

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