Hello, My group is interested in calculating the Hirshfeld charges ( http://www.springerlink.com/content/h54771160812822j/ ) of some molecules. As it's not presently implemented on Espresso, I tried to write myself a code to calculate Hirshfeld charges, based on the existing voronoy code. But after some testing, I still can't get the results right (i.e. Silicon bulk is a bit charged). So I decided to write this e-mail to you: If someone else is interested in implementing Hirshfeld charges, please contact me and I will share my code, so we can make it work together.
Thanks, Leonardo Jorge IF-USP, Brazil Nanomol group http://nanomol.if.usp.br