Issue 15, 2011

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

Abstract

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

Graphical abstract: 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

Article information

Article type
Comment
Submitted
23 Sep 2010
Accepted
23 Dec 2010
First published
11 Mar 2011

Phys. Chem. Chem. Phys., 2011,13, 7230-7231

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

J. Soto, F. J. Avila, J. C. Otero and J. F. Arenas, Phys. Chem. Chem. Phys., 2011, 13, 7230 DOI: 10.1039/C0CP01917H

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