Leonardo Matheus wrote: > My group is interested in calculating the Hirshfeld charges
you may want to check whether a code calculating these quantities already exists and whether it is possible to write an interface from QE to such a code. There is for instance one here: http://mac.softpedia.com/get/Math-Scientific/Hirshfeld.shtml Not sure what the "Guaussian fchk file" required in input should contain, though. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy