Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals.
The present comment formulates some recommendations regarding the use of broken-symmetry Unrestricted Density Functional Theory (UDFT) solutions in those polyradical architectures predicted to be of ground-state singlet character according to Ovchinnikov's rule. It proposes a procedure to identify the number of open shells, to reach the relevant Ms = 0 solution, and to estimate the low-energy spectrum of the states which keeps this number of open shells.
Laboratoire de Chimie et Physique Quantiques (CNRS, UMR5626), IRSAMC, Université Paul-Sabatier (Toulouse III), 31062 Toulouse Cedex, France.
Jean-Paul
JP
Malrieu
Laboratoire de Chimie et Physique Quantiques (CNRS, UMR5626), IRSAMC, Université Paul-Sabatier (Toulouse III), 31062 Toulouse Cedex, France.
Georges
G
Trinquier