NCImilano

Entered: Tue Feb 11 2014

Operating systems: Unix; MS Windows

Type: Binary

Languages: Fortran

Distribution: Free for academic use

Application fields: Characterization

Bibliography: Saleh, G., Lo Presti, L., Gatti, C. & Ceresoli, D.(2013). J. Appl. Cryst. 46, 1513-1517.

Description: A Fortran90 code for applying the reduced density gradient (RDG) descriptor to a real-space study of noncovalent interactions. 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.

References: http://journals.iucr.org/j/issues/2013/05/00/nb5057/stdsup.html

 



Last updated: 11 Feb 2014