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NCImilano : an electron‐density‐based code for the study of noncovalent interactions
Author(s) -
Saleh Gabriele,
Lo Presti Leonardo,
Gatti Carlo,
Ceresoli Davide
Publication year - 2013
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889813020098
Subject(s) - non covalent interactions , code (set theory) , electron density , gaussian , physics , electron , statistical physics , crystal (programming language) , computational science , computer science , quantum mechanics , molecule , hydrogen bond , set (abstract data type) , programming language
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.