Sent to CCL by: Andreas Klamt [klamt%x%cosmologic.de]
Dear Walter,
any kind of COSMO implementation, e.g. in TURBOMOLE, but most likely as well in
ADF, C-PCM (in Gaussian) .... would automatically do such neutralization if you
chose eps=infinity (or a very large epsilon). And I was told that this is a
viable trick to get highly charged system converged.
Best regards
Andreas
Am 04.06.2013 02:53, schrieb Walter Ca on wcanon(-)ciq.uchile.cl:
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>
--
Prof. Dr. Andreas Klamt
CEO / Geschäftsführer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany
[University address: Inst. of Physical and
Theoretical Chemistry, University of Regensburg]
HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
-- Walter Alberto Cañón
Mancisidor Doctor en Química Laboratorio de Magnetismo
Molecular Center for the Development of Nanoscience and Nanotechnology
(CEDENNA)
Tel: 56
(2) 2978-2987; 56 (2) 27181031 wcanon_._ciq.uchile.cl