Subject: Re: CCL:Hi, do anyone know how to solvate a sngle proton in G03?

From: zborowsk[at]chemia.uj.edu.pl
Date: Fri, 22 Apr 2005 14:04:02 +0200 (CEST)

Well, maybe the calculations are possible from technical point of view.
But are you sure that free H(+) ion can exist in the water environment??
It is obvious that the hydronium ion must be formed.
Maybe Gaussian is an example of artificial intelligence computer code and
it does not want to performed such calculations

Kzys

> Hi, everyone,
> my input:
> #p... scrf(iefpcm,H2O)...
>
> 1 1
> H .0 .0 .0
>
> radii=bondi
> ----------------------------------------------
> But it doesn't work
>
> err message:
> United  Atom Topological Model (UAO parameters set).
>  UA0: Hydrogen    1 is unbound. Keep it explicit at all point on the
> UA0: potential energy surface to get meaningful results.
> ----------------------------------------------
> Is such a calculation possible?
> In fact, I want to find the free energy of H(+) in water, is it assumed
> as 0?
>
> Thanks
>
> Jing Song
>
>
>
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Krzysztof Zborowski
Faculty of Chemistry
Jagiellonian University
3 Ingardena Street
30-060 Krakow
Poland
phone: +48(12)632-4888 ext. 2064 or 2067
fax:  +48(12)634-05-15
email: zborowsk[at]chemia.uj.edu.pl
ICQ 158385743
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