Subject: how to 'protect' point charges in Gaussian?

From: David Price <[email-masked]>
Date: Sat, 08 Feb 2003 10:27:54 +0000

Fellow CCLers,
 I am trying to set up a calculation that has an oxide cluster
surrounded by point charges, but want to restrict the ability of the
oxide ions to polarise to much towards the positive point charges.
The point charges are included to mimic other ions in a lattice and thus

even the positive charges will repel the electron gas cloud of the oxide

ions at some distance from the point charge corresponding to the
positive
ion's 'radius'.  How do I do this in Gaussian?  I thought of using
pseudo-potentials centred on the positive point charges, but wasn't sure

if I could get one the right shape.
 Help much appreciated.
    Cheers,
        Dave

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Dr. David W. Price MA CChem MRSC      Tel: +44 (0)118 9318453 (messages)

Visiting Research Fellow,
Department of Chemistry,              Fax: +44 (0)118 9316331
University of Reading,                mailto:[email-masked]
Whiteknights,
READING   RG6 6AD
U.K.

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