From owner-chemistry %-% at %-% ccl.net Fri Mar  6 13:46:00 2009
From: "Jozsef Csontos jcsontos.lists/a\gmail.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: Banquo atoms Vs. Dummy atoms
Message-Id: <-38780-090306090602-8280-9HGAgNGX9ipmoLHTCIgmKw!A!server.ccl.net>
X-Original-From: Jozsef Csontos <jcsontos.lists++gmail.com>
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Date: Fri, 06 Mar 2009 14:57:51 +0100
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Sent to CCL by: Jozsef Csontos [jcsontos.lists[*]gmail.com]
Anthony,

ghost atoms do have basis functions and nothing else is there. They are
used in calculating the basis set superposition error (BSSE - google for
it to get some basic information about it).
Dummy atoms don't have anything but coordinates. They used to help
define some geometrical parameters of a molecular geometry (in Z-matrix
form).

So, basically ghosts are not innocent at all, they are guiltier than
dummies :))

Best,
Jozsef

Antonio G. De Crisci antonio.decrisci##utoronto.ca wrote:
> Sent to CCL by: "Antonio G. De Crisci" [antonio.decrisci[#]utoronto.ca]
> Hi all,
>
> Can someone tell me if ghost atoms (Bq) are as innocent as dummy atoms (X)? Im aware that Bq atoms dont have basis functions, but does this make it as innocent as dummy atoms? If so, why would you need Bq atoms?
>
> Thanks,
> Anthony>
>
>
>