computer programs
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.
Supporting information
Text file https://doi.org/10.1107/S0021889813020098/nb5057sup2.txt | |
Executable (exe) file https://doi.org/10.1107/S0021889813020098/nb5057sup5.exe | |
Executable (exe) file https://doi.org/10.1107/S0021889813020098/nb5057sup6.exe | |
Executable (exe) file https://doi.org/10.1107/S0021889813020098/nb5057sup3.exe | |
Executable (exe) file https://doi.org/10.1107/S0021889813020098/nb5057sup4.exe | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0021889813020098/nb5057sup1.pdf |