From owner-chemistry@ccl.net Mon Jun  3 20:55:00 2013
From: "Walter Ca on wcanon(-)ciq.uchile.cl" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: charge cavity in a continium model
Message-Id: <-48776-130603205350-23336-OuRVGla+UnjWOzBfzWcJqQ[A]server.ccl.net>
X-Original-From: "Walter  Ca  on" <wcanon ~~ ciq.uchile.cl>
Date: Mon, 3 Jun 2013 20:53:48 -0400


Sent to CCL by: "Walter  Ca  on" [wcanon._+_.ciq.uchile.cl]
Their CCL subscribers,
I have the following problem, I have an inorganic molecule with a charge of -12, in which the metal centres (vanadium) are V(IV). I am trying to optimized this structure with different ratios of V(IV) and V(V) centers, because the majority of this systems have different ratios between V(V) and V(IV). I have try to optimized these structures with G09, siesta and ADF, but I haven reach a good end.
I have an idea of using some kind of charge cavity like a solvent model, but with charge to get neutral charge for the system, does anyone knows if this is possible with one of the three programs I mentioned before?
Thanks in Advance.
Walter