or Density Functional theory DFT approaches In this contribution we discuss the use of a computationally simple yet fully QMQM embedding scheme 3 based on a subsystem formulation of DFT 4 as ID: 294985
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PhLAM, CNRS UMR 8523, Universit de Lille 1, Bat P5, 59655 Villeneuve dÕAscq, France 2 Karlsruhe Institute of Technology (KIT), Center for Functional Nanostructures and Institute of Physical Chemistry, Wolfgang-Gaede or Density Functional theory (DFT) approaches. In this contribution we discuss the use of a computationally simple yet fully QM/QM embedding scheme [3] based on a subsystem formulation of DFT [4], as a means to construct structural models for uranyl (UO22+) in the Cs2UO2Cl4 host crystal. We show that with such an approach . R. Jacob and L. Visscher, Phys. Chem. Chem. Phys, 10, 5353 (2008); [4] T.A. Wesolowski and A. Warshel J. Phys. Chem. 97 (1993) 8050 [5] A. S. P. Gomes, C. R. Jacob, F. Real, L. Visscher and V. Vallet, Phys. Chem. Chem. Phys, in press (2013)