Comment on “Multiconfigurational perturbation theory can predict a false ground state” by C. Camacho, R. Cimiraglia and H. A. Witek, Phys. Chem. Chem. Phys., 2010, 12, 5058

Literature Information

Publication Date 2011-03-11
DOI 10.1039/C0CP01917H
Impact Factor 3.676
Authors

Juan Soto, Francisco J. Avila, Juan C. Otero, Juan F. Arenas


View Original

Abstract

Prediction of the true ground state of Sc2 with multiconfigurational perturbation theory requires a balanced active space in building the reference wave function.

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Front cover

Cover

DOI: 10.1039/C5CP90094H

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Physical Chemistry Chemical Physics
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