From owner-chemistry@ccl.net Thu Dec 29 15:09:00 2011
From: "Edward Holland hollandej,+,Cardiff.ac.uk" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL:G: Error termination of the job -SPE of hydrogen atom in solvent phase
Message-Id: <-46085-111229111207-23501-atTEh51E+jvLlrTmx1LfZg##server.ccl.net>
X-Original-From: Edward Holland <hollandej|Cardiff.ac.uk>
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Date: Thu, 29 Dec 2011 16:11:51 +0000
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Sent to CCL by: Edward Holland [hollandej_-_Cardiff.ac.uk]

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Hi,

In most PCM calculations Gaussian assumes the H atoms sit within the =
cavity created for heavy atoms, however in the case of a H atom =
calculation there is no heavy atoms. This means that no solvent cavity =
is in your calculation at all! Change "SCRF=3D(PCM, solvent=3DWater)" to =
"SCRF=3D(PCM, solvent=3DWater, Read)" and add "SPHEREONH=3D1" after your =
geometry specification and a single blank line. This forces gaussian to =
create a cavity around hydrogen atom 1. I hope this helps.

Yours

Ed Holland


On 29 Dec 2011, at 14:12, Senthil kumar Krishnasamy =
supersenthil73:-:rediffmail.com wrote:

>=20
> Sent to CCL by: "Senthil kumar  Krishnasamy" =
[supersenthil73(0)rediffmail.com]
> Hai
>=20
> I had the following error when calculating the single point energy of =
hydrogen atom in solvent phase=20
> I used the following route section
>=20
> # B3lyp/6-311G(d,p) sp SCRF=3D(PCM, solvent=3DWater)=20
>=20
> The following error received=20
> United Atom Topological Model (UA0  parameters set).
> UA0: Hydrogen    1 is unbound. Keep it explicit at all point on the
> UA0: potential energy surface to get meaningful results.
> Error termination via Lnk1e in e:\gaussian software\l301.exe at Sun =
Dec 25 12:29:04 2011.
>=20
> Any one knows the solution for this problem pl reply
>=20
> Thanks in advance
>=20
> By=20
> K. Sethil kumar
> E-mail id:supersenthil73(a)rediffmail.com=20
>=20
> Faculty of Physics
> Hindusthan college of engg & tech
> Coimbatore
> India
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