[adf-list]原子收费Erik van Lenthe. vanlenthe在scm.com.
Dear Jennifer Green, The VDD (Voronoi Deformation Density) charges are calculated wrt the fragments. In a geometry optimization the fragments are neutral atoms. If you use larger fragments the VDD charges are wrt these larger fragments. If you use charged fragments, the calculated VDD charges will be very different than those calculated ones if one uses neutral fragments. Both can help you understand the way the charge rearranges. The NetTotal SCF Voronoi charges, which gives the charge within the Voronoi cell, does not depend on the used fragments, but will typically gives less insight than VDD charges. PS: Due to a bug the molecular ADF program in ADF2017 does not print VDD charges. This will be fixed soon. Hopefully in the next ADF2017 bug fix version. Best regards, Erik > Please can anyone tell me why the following happens. > > I do a geometry optimisation on a relatively large transition metal molecule, a mono cation. I then do a fragment calculation. When I check the Voronoi charges on the atoms in the output of the two calculations they differ significantly. Why are these density based charges differnt for the two different basis sets? They have after all the same original AO basis. > > Jennifer > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > //lists.tofoba.com/mailman/listinfo/adflist