Issue 15, 2011
From the journal:

Physical Chemistry Chemical Physics

Reply to the ‘Comment on “Multiconfigurational perturbation theory can predict a false ground state”’ by J. Soto, F. Avila, J. C. Otero and J. F. Arenas, Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01917H

Cristopher Camacho,a   Renzo Cimiragliab  and  Henryk A. Witek*a  

* Corresponding authors

a Institute of Molecular Science and Department of Applied Chemistry, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan
E-mail: hwitek@mail.nctu.edu.tw

b Dipartimento di Chimica, Universita di Ferrara, Via Borsari 46, Ferrara, Italy

Abstract

The conclusions of our recent communication [Phys. Chem. Chem. Phys. 2010, 12, 5058] are reaffirmed in the present response to a comment. Popular variants of multireference perturbation theory used in conjunction with the intruder-state removing techniques (aka shift techniques) are capable of predicting a false ground state for seemingly simple chemical systems.

Graphical abstract: Reply to the ‘Comment on “Multiconfigurational perturbation theory can predict a false ground state”’ by J. Soto, F. Avila, J. C. Otero and J. F. Arenas, Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01917H

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Article information

DOI
https://doi.org/10.1039/C1CP20177H
Article type
Comment
Submitted
20 Jan 2011
Accepted
15 Feb 2011
First published
11 Mar 2011

Phys. Chem. Chem. Phys., 2011,13, 7232-7233

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Reply to the ‘Comment on “Multiconfigurational perturbation theory can predict a false ground state”’ by J. Soto, F. Avila, J. C. Otero and J. F. Arenas, Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01917H

C. Camacho, R. Cimiraglia and H. A. Witek, Phys. Chem. Chem. Phys., 2011, 13, 7232 DOI: 10.1039/C1CP20177H

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