J. Appl. Cryst. (2013). 46, 1513-1517 [ doi:10.1107/S0021889813020098 ]
Abstract: NCImilano, a Fortran90 code for applying the reduced density gradient (RDG) descriptor to a real-space study of noncovalent interactions, is presented. This code has been specifically designed for the X-ray charge density community, as it can deal with both gas-phase and solid-state electron densities as evaluated by popular multipolar (XD2006) and Gaussian-based quantum mechanical (Gaussian03/09, CRYSTAL) computational platforms. Moreover, it implements for the first time the possibility of plotting energy densities over RDG isosurfaces.
Keywords: noncovalent interactions; electron density; reduced density gradients; energy density.
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