RE: Hi, do anyone know how to solvate a sngle proton in G03?

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
 equation:
 	 H+(aq) + H2O(aq) == H3O+(aq)
 ought to be thermoneutral.
 --David Shobe, Ph.D., M.L.S.
 S|d-Chemie, Inc.
 phone (502) 634-7409
 fax (502) 634-7724
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 -----Original Message-----
 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
 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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