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Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals
J.-P. Malrieu, N. Ferré, and N. Guihèry, in Challenges in Computational Chemical Physics: Applications of Topological Methods in Molecular Chemistry, edited by R. Chauvin et al. (Springer, Switzerland, 2016), Vol. 22, p. 361.
Diradicals, edited by W. Borden (wiley, 1982);
E. R. Davidson in Diradicals, W. T. Borden (ed.), Wiley, New York, 1982, p. 73–105 ;
F. Plasser, H. Pasalic, M. H. Gerzabek, F. Libisch, R. Reiter, J. Burgdörfer, T. Müller, R. Shepard, and H. Lischka, Angew. Chem., Int. Ed. 52, 2581–2584 (2013).
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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.
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