From owner-chemistry@ccl.net Mon Mar 2 06:22:00 2015 From: "Olasunkanmi Lukman Olawale walecomuk]*[yahoo.co.uk" To: CCL Subject: CCL: error while optimizing a geometry Message-Id: <-51069-150302061712-17998-TJhKZTvju9eVU0Z9o8volQ%server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="----=_Part_1739429_1229027117.1425295025205" Date: Mon, 2 Mar 2015 11:17:05 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk(~)yahoo.co.uk] ------=_Part_1739429_1229027117.1425295025205 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Hemlata,Personally I think you should include a little more details abou= t your calculations, e.g. computational methods and molecular system.But I = will suggest you try geometry optimization at low level of theory on your m= olecule first and then refine the geometry at higher level of theory.I wish= you good luck in your research.=C2=A0Lukman 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 To: "Olasunkanmi, Olawale Lukman " =20 Sent: Monday, 2 March 2015, 11:55 Subject: CCL: error while optimizing a geometry =20 Hi everyone I am stuck with a problem while optimizing a geometryEverytime 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 termina= tes. I don't know what to do. Please help me out Thanking you all With regardsHemlata ------=_Part_1739429_1229027117.1425295025205 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Hi Hemlata,

Personally I think you should include a l= ittle 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 hig= her level of theory.

I wish you good luck in your research.

Lukman Olawale Olasunkanmi

Current Address= :
Department of Chemistry,
Faculty of Agri= culture, Science and Technology,
North West University (Maf= ikeng Campus),
South Africa.
Cell: +2771015= 6252 OR +27747614116

Permanent Address:<= br>Department of Chemistry,
Obafemi Awolowo Un= iversity,
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 whi= le optimizing a geometry

E= verytime I see in the log file "Rare condition: small coeff for last iterat= ion" 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 re= gards

Hemlata

<= /div>

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