[Pw_forum] Hirshfeld charges

[Leonardo Matheus]

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