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.
Camacho
Cristopher
C
Institute of Molecular Science and Department of Applied Chemistry, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan.
Cimiraglia
Renzo
R
Witek
Henryk A
HA