From owner-chemistry@ccl.net Mon Dec 12 13:32:00 2011
From: "Mark Zottola mzottola(0)gmail.com" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL:G: PCM Question
Message-Id: <-46024-111212132316-23503-HaqvDQpPpv3sy7ku4IBF3Q---server.ccl.net>
X-Original-From: Mark Zottola <mzottola_-_gmail.com>
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Date: Mon, 12 Dec 2011 13:23:11 -0500
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Sent to CCL by: Mark Zottola [mzottola#%#gmail.com]
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In optimizing a complex between two neutral molecules using PCM with the
MPW1PW91 functional I receive the following message within Gaussian:

 PCMQM: There is more than one cavity, setting IComp=0.

THis message is repeated several times during the SCF routine.  I reach an
energetic minimum and that minimum is different than if I optimize the
structure excluding the PCM keyword.
So my question is, what does this warning mean?  Also, can I trust the
energy minimum obtained with this warning?

Thanks!

Mark

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<div>In optimizing a complex between two neutral molecules using PCM with t=
he MPW1PW91 functional I receive the following message within Gaussian:</di=
v>
<div>=A0</div>
<div>=A0PCMQM: There is more than one cavity, setting IComp=3D0.<br></div>
<div>=A0</div>
<div>THis message is repeated several times during the SCF routine.=A0 I re=
ach an energetic minimum and that minimum is different than if I optimize t=
he structure excluding the PCM keyword.</div>
<div>So my question is, what does this warning mean?=A0 Also, can I trust t=
he energy minimum obtained with this warning?</div>
<div>=A0</div>
<div>Thanks!</div>
<div>=A0</div>
<div>Mark</div>

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