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Alberto Otero de la Roza
Chemistry and Chemical Biology, School of Natural Sciences University of California, Merced, 5200 North Lake Road, Merced, California 95343, USA
Topological methods for non-covalent interactions in solids
ReferencesIn this article, the NCI method [JACS \textbf{132} (2010) 6498] for plotting and analysis of non-covalent interactions (NCI) is extended to periodic (solid-state) electron densities and implemented in the \textsc{critic} program. The new code uses self-consistent electron densities from a variety of electronic structure methods (pseudopotentials/plane-wave, FP-LAPW, local orbitals,...), and it can also build the promolecular density from the crystal geometry alone. As an example of the new code, intermolecular interactions in several molecular crystals are presented and analyzed. The connection with QTAIM studies is established and a reinterpretation of the NCI domains is given regarding the current knowledge of the field. The connection between NCI domains and intermolecular vibrations is made apparent, as well as the ability of the method to reveal the locality of bonding.
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