From owner-chemistry@ccl.net Fri Aug 22 03:42:00 2008
From: "Ol Ga eurisco1*pochta.ru" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL:G: how G03 builds promolecule density for Hirshfeld population analysi
Message-Id: <-37594-080822034120-10230-xjzmDL7/S1jO0TH0++ZsCA---server.ccl.net>
X-Original-From: "Ol  Ga" <eurisco1-,-pochta.ru>
Date: Fri, 22 Aug 2008 03:41:16 -0400


Sent to CCL by: "Ol  Ga" [eurisco1#%#pochta.ru]

Dear Alvaro!

It is necessary to type 6D 10F in route section.

It is not necessary to do atomic calculations. There are my answers if I understand you.  

F. DE PROFT, ALSENOY, PEETERS, LANGENAEKER, GEERLINGS
 Atomic Charges, Dipole Moments, and Fukui Functions
Using the Hirshfeld Partitioning of the Electron Density, J Comput Chem 23: 11981209, 2002


  the density constructed from superimposing the isolated electron densities of the atoms present at their position in
the molecule (the so-called promolecule density) p. 1199

This approach is based on the idea to describe the molecule by dividing it into atoms and see how these atoms differ from the
isolated atoms.  p. 1199


Sincerely,

Ol Ga


----- Original Message ----- 
> From: Alvaro Vazquez vama*o*xanum.uam.mx 
To: Ga, Ol  
Sent: Friday, August 22, 2008 3:25 AM
Subject: CCL:G: how G03 builds promolecule density for Hirshfeld population analysis?


Dear CCL readers,

I found the option IOP(6/79=1) to get Hirshfeld charges in Gaussian03.
I cannot notice the atomic calculations, how the promolecule density is build?

Is there a specific basis set to work with that?

Thanks in advance
Alvaro