Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials
José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and James J. P. Stewart
J. Chem. Theory Comput., 2013, 9 (8), pp 3333–3341
Supplementary information available.
Example:
hexakis(Acetonitrile)-(2,4-di-imino-3-methyl-3-aminopentane-N,N',N'')-thulium(iii), CCDC: TUTXOV
MOPAC2012 input and output files: TUTXOV.mop TUTXOV.arc
