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/content/aip/journal/jcp/144/21/10.1063/1.4953040
2016-06-01
2016-10-01

Abstract

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 = 0 solution, and to estimate the low-energy spectrum of the states which keeps this number of open shells.

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