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.
Multireference perturbation theory can predict a false ground state
CIMIRAGLIA, Renzo;
2010
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.File in questo prodotto:
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