RE: Hi, do anyone know how to solvate a sngle proton in G03?
- From: "Shobe, David" <dshobe *
- Subject: RE: Hi, do anyone know how to solvate a sngle proton in
- Date: Fri, 22 Apr 2005 15:08:23 -0400
If I remember correctly the cavity (which contains the molecule and from
which the solvent is excluded) for the SCRF calculation is derived from the
electron density. That could be a problem with H+. :-)
You might get a usable solvation energy for "H+(aq)" by calculating
SCRF for H3O+ and H2O, then subtracting the energies. The idea is that the
H+(aq) + H2O(aq) == H3O+(aq)
ought to be thermoneutral.
--David Shobe, Ph.D., M.L.S.
phone (502) 634-7409
fax (502) 634-7724
Don't bother flaming me: I'm behind a firewall.
From: Computational Chemistry List [mailto:chemistry-request *
ccl.net] On Behalf Of zborowsk * chemia.uj.edu.pl
Sent: Friday, April 22, 2005 8:04 AM
To: sjsongjing * gmail.com
Cc: chemistry * ccl.net
Subject: CCL:Hi, do anyone know how to solvate a sngle proton in G03?
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
> Hi, everyone,
> my input:
> #p... scrf(iefpcm,H2O)...
> 1 1
> H .0 .0 .0
> 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?
> Jing Song
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