Multireference perturbation theory can predict a false ground state

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 Sc(2) molecule.

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2010-01, Vol.12 (19), p.5058-5060
Main Authors: CAMACHO, Cristopher, CIMIRAGLIA, Renzo, WITEK, Henryk A
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
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Description
Summary: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 Sc(2) molecule.
ISSN:1463-9076
1463-9084
DOI:10.1039/c000196a