Multireference perturbation theory can predict a false ground state

Cristopher Camacho, Renzo Cimiraglia, Henryk A. Witek

Research output: Contribution to journalArticle

32 Scopus citations

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.

Original languageEnglish
Pages (from-to)5058-5060
Number of pages3
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number19
DOIs
StatePublished - 12 May 2010

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