CCL: charge cavity in a continium model
- From: "Walter Ca on" <wcanon ~~
ciq.uchile.cl>
- Subject: CCL: charge cavity in a continium model
- 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