SIESTA has implemented various method to calculate the charges. There are: - *Mulliken* (section 6.15.1 of the manual for version siesta-trunk-462) - *Voronoi and Hirshfeld* (section 6.15.2 of the manual)
You should calculate the charges for both systems using the same parameters (type of pseudo, basis set, mesh cutoff, etc.) []'s, @mps On Fri, Aug 14, 2015 at 6:02 AM, Radhika Narayanan < [email protected]> wrote: > Dear all, > > Could anyone suggest how to compare the charge distribution on an isolated > molecule and a molecule in a crystal using the Siesta software? > > Thanks > Radhika > > -- > Research fellow, > Theoretical and Computational Chemistry Lab, > Department of Chemistry, > Tokyo Metropolitan University, > 1-1 Minami-Osawa, Hachioji-shi, Tokyo,Japan,192-0397 > E-mail:[email protected] >
