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.
NCImilano: an electron-density-based code for the study of noncovalent interactions / G. Saleh, L. Lo Presti, C. Gatti, D. Ceresoli. - In: JOURNAL OF APPLIED CRYSTALLOGRAPHY. - ISSN 0021-8898. - 46:5(2013), pp. 1513-1517. [10.1107/S0021889813020098]
NCImilano: an electron-density-based code for the study of noncovalent interactions
G. SalehPrimo
;L. Lo PrestiSecondo
;
2013
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.Pubblicazioni consigliate
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