Journal of Applied Crystallography

Volume 46, Part 5 (October 2013)

computer programs

J. Appl. Cryst. (2013). 46, 1513-1517    [ doi:10.1107/S0021889813020098 ]

NCImilano: an electron-density-based code for the study of noncovalent interactions

G. Saleh, L. Lo Presti, C. Gatti and D. Ceresoli

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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Text file (1.6 kbytes)
[ doi:10.1107/S0021889813020098/nb5057sup2.txt ]
ASCII template to build the input file

exedownload file

Executable (exe) file (749.9 kbytes)
[ doi:10.1107/S0021889813020098/nb5057sup5.exe ]
Bug-fixed NCImilano code. For Windows 32 bit

exedownload file

Executable (exe) file (854.3 kbytes)
[ doi:10.1107/S0021889813020098/nb5057sup6.exe ]
Bug-fixed NCImilano code. For Windows 64 bit

exedownload file

Executable (exe) file (1136.5 kbytes)
[ doi:10.1107/S0021889813020098/nb5057sup3.exe ]
Bug-fixed NCImilano code. For linux 32 bit

exedownload file

Executable (exe) file (1442.3 kbytes)
[ doi:10.1107/S0021889813020098/nb5057sup4.exe ]
Bug-fixed NCImilano code. For linux 64 bit

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Portable Document Format (PDF) file (169.7 kbytes)
[ doi:10.1107/S0021889813020098/nb5057sup1.pdf ]
User manual of NCImilano


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