Issue 19, 2010
From the journal:

Physical Chemistry Chemical Physics

Multireference perturbation theory can predict a false ground state†

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, Università di Ferrara, Via Borsari 46, I-44100 Ferrara, Italy

Abstract

Prediction of a false ground state with popular variants of multireference perturbation theory (CASPT2 and MRMP) is reported for a remarkably simple chemical system: the Sc2 molecule.

Graphical abstract: Multireference perturbation theory can predict a false ground state

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Article information

DOI
https://doi.org/10.1039/C000196A
Article type
Communication
Submitted
05 Jan 2010
Accepted
25 Feb 2010
First published
26 Mar 2010

Phys. Chem. Chem. Phys., 2010,12, 5058-5060

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Multireference perturbation theory can predict a false ground state

C. Camacho, R. Cimiraglia and H. A. Witek, Phys. Chem. Chem. Phys., 2010, 12, 5058 DOI: 10.1039/C000196A

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