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Artículo
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
(American Institute of Physics Publising LLC, 2009)
In magnetic coordination compounds and solids the magnetic orbitals are essentially located on metallic centers but present some delocalization tails on adjacent ligands. Mean field variational calculations optimize this ...
Artículo
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
(American Institute of Physics Publising LLC, 2006)
Internally contracted state-specific multireference MR algorithms, either perturbative such as CASPT2 or NEVPT2, or nonperturbative such as contracted MR configuration interaction or MR coupled cluster, are computationally ...