Zhanyong:
Use SCF=XQC or SCF=QC option.
Cheers
Mehdi
------------------------------------------------------------------------------------------------------------------------------
`The man who makes no mistakes
does not usually make anything.'
Edward John Phelps (1822-1900)
------------------------------------------------------------------------------------------------------------------------------
Mehdi D. Esrafili
Assistant Professor of Physical
Chemistry
Current address: Department of Chemistry,
Faculty of Basic
Sciences,University of
Margheh, Iran.
------------------------------------------------------------------------------------------------------------------------------
--- On Sat, 12/25/10, Zhanyong Li lizy2020 . gmail.com
<owner-chemistry],[ccl.net> wrote:
From: Zhanyong Li lizy2020 . gmail.com
<owner-chemistry],[ccl.net>
Subject: CCL: convergence problem with g09
calculation
To: "Esrafili, Mehdi D " <m_esrafili],[yahoo.com>
Date:
Saturday, December 25, 2010, 6:27 PM
Sent to CCL by: "Zhanyong Li"
[lizy2020-#-gmail.com] Hi, everyone, Merry Christmas!!! I am doing some
calculation on some metal complexes, using GENECP for the metal, and 6-31g(d')
on C N F. The calculaton is still going, but the E(B3LYP) is oscillating a lot
recently, so it won't reach the convergence. I have done one similar
calculation before, it has the same problem. But after I shorten the stepsize to
the minimum (iop(1/8=1)), it solve the problem, but this time it can not solve
this problem just by doing that. Since I want to compare the two
calculations, I do not want to change into the ultrafine grid. Whatelse can
I do? Thanks!!!! Best regards -= This is automatically
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