Subject: Hirshfeld atomic charges

From: Didier MATHIEU <[email-masked]>
Date: Fri, 13 Apr 2001 10:16:37 +0200

Hi,
I am interested in calculating Hirshfeld atomic charges as I read in
recent papers that they seem better than other partioning schemes for
condensed Fukui functions.
In addition to free quantum chemistry programs I have access to Jaguar.
Do you know if there are any free program for calculation of Hirshfeld
charges ?
Otherwise, is it reasonable for this purpose to sample the electron
density with a simple rectangular grid,
or do people use some tricks to exploit the near-sphericity on n(r)
close to nuclei or the gaussian representation of orbitals ?
(Sorry if this question is redundant with the original papers).

Regards,

--
Didier Mathieu
CEA - Le Ripault
BP 16
37260 Monts
+33 02 47 34 41 85