Training for the NCI workshop
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| This is a special session organised by R Chaudret |
| Practical trainings will be organized on the prior morning and/or afternoon to the workshop.
The following training activities are envisaged:
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Gabriele Saleh
Department of Chemistry, Università degli Studi di Milano, via C.Golgi 19, 20159 Milano Italy
NCImilano: a code to apply non-covalent interactions descriptor to experimental and theoretical electron density distribution
The code “NCImilano” [1] is designed to apply the RDG-based NCI descriptor introduced by Johnson et al. [2] to Electron Density (ED) distribution obtained either from theoretical calculation (on both isolated molecules and crystals) or from X-ray diffraction experiments [3,4]. More specifically, it can read the output files of GAUSSIAN 03/09, TOPOND (which is interfaced to CRYSTAL 98/06/09) and XD2006. When files in XD2006 format are given in input to “NCImilano”, output files in the same format are produced, so that they can be read from the graphical routine of XD. Besides calculating Reduced Density Gradient (RDG) and ED*sign(λ2) (where λ2 is the second greatest eigenvalue of the ED Hessian matrix), i.e. the quantities needed to apply the NCI descriptor in its original formulation, this program can also produce grid files of total energy density along with its potential and kinetic contribution. The latter quantities can be evaluated either exactly from the wavefunction or, in the case of experimentally-derived ED (i.e. when the wavefunction is not available), by exploiting the approximate functional introduced by Abramov [5]. In addition, NCImilano compute the volume of RDG isosurfaces and the integral of several quantities over the space enclosed into such isosurfaces. In this talk the main features of the code NCImilano will be presented, with special emphasis on the calculation of properties from experimentally-derived ED.
References [1] G. Saleh, C. Gatti, L. Lo Presti, D. Ceresoli. Submitted to J. Appl. Cryst. on 15th March 2013 [2] E. R. Johnson, et al. (2010) J. Am. Chem. Soc. 132, 6498–6506 [3] G. Saleh, C. Gatti, L. Lo Presti, J. Contreras-Garcìa (2012) Chem. Eur. J. 18, 15523-15536 [4] G. Saleh, C. Gatti, L. Lo Presti, L. (2012) Comput. Theor. Chem. 998,148–163 [5] Y. A. Abramov (1997) Acta Cryst. A53, 264-272