Hi
Hemlata,
Personally I think you should include a
little more details about your calculations, e.g. computational methods and
molecular system.
But I will suggest you try geometry
optimization at low level of theory on your molecule first and then refine the
geometry at higher level of theory.
I wish you good luck in your
research.
Lukman Olawale
Olasunkanmi
Current
Address:
Department of
Chemistry,
Faculty of Agriculture, Science and
Technology,
North West University (Mafikeng
Campus),
South Africa.
Cell: +27710156252 OR
+27747614116
Permanent
Address:
Department of Chemistry,
Obafemi
Awolowo
University,
Ile-Ife,
Nigeria.
Cell:
+234 805 240 1564
From: Hemlata Agarwala
cclhemlata::gmail.com <owner-chemistry]~[ccl.net>
To: "Olasunkanmi, Olawale Lukman "
<walecomuk]~[yahoo.co.uk>
Sent: Monday, 2 March 2015, 11:55
Subject: CCL: error while optimizing a
geometry
Hi everyone
I am stuck with a problem while optimizing
a geometry
Everytime I see in the
log file "Rare condition: small coeff for last iteration" for a number of times
and the at the end it shows "Convergence failure" and the job terminates. I
don't know what to do. Please help me out
Thanking you all
With regards
Hemlata