From owner-chemistry@ccl.net Mon Jun 25 04:54:01 2007 From: "Barbara Jagoda-Cwiklik barbara.cwiklik,+,uochb.cas.cz" <owner-chemistry]^[server.ccl.net> To: CCL Subject: CCL:G: how to customize G03 covergence criteria Message-Id: <-34559-070625043800-26819-9QYB19HZnzz4q61cBDwPZg]^[server.ccl.net> X-Original-From: "Barbara Jagoda-Cwiklik" <barbara.cwiklik/./uochb.cas.cz> Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 25 Jun 2007 10:37:33 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: "Barbara Jagoda-Cwiklik" [barbara.cwiklik_+_uochb.cas.cz] > Sent to CCL by: "liu junjun" [ljjlp03!=!gmail.com] > Hi everyone, > > Can anybody please tell me is there a way to customize the convergence criteria for Gaussian optimization jobs? For example, the sandard convergence criteria in G03 is Maximum Force <= 0.00045, and I want to change '0.00045' to other number. Hi JunJun Liu, For instance you can use keyword Tight or VeryTight and than the force convergence criteria will be respectively 0.000015 and 0.000002. You can also use IPOs and than set the threshold for other values, see: http://www.cup.uni-muenchen.de/oc/zipse/lv18099/basic.html or http://www.gaussian.com/g_tech/overlay_1.htm I hope it will be useful :) Regards, Basia -- Barbara Jagoda-Cwiklik, Ph.D Center for Biomolecules and Complex Molecular Systems Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Prague, Czech Republic e-mail: barbara.cwiklik]_[uochb.cas.cz From owner-chemistry@ccl.net Mon Jun 25 11:51:00 2007 From: "Wickramarachchi M.C. Sameera sameera++chem.gla.ac.uk" <owner-chemistry^server.ccl.net> To: CCL Subject: CCL:G: ri-dft (bp86/def-SVP) calculations for Mn(V) oxo porphyrin dimer Message-Id: <-34560-070625113752-17125-DwZQaq5Y+6ajVz7UfU567g^server.ccl.net> X-Original-From: "Wickramarachchi M.C. Sameera" <sameera_+_chem.gla.ac.uk> Date: Mon, 25 Jun 2007 11:37:48 -0400 Sent to CCL by: "Wickramarachchi M.C. Sameera" [sameera%%chem.gla.ac.uk] Hello, I am doing some ri-dft (bp86/def-SVP) calculations for Mn(V) oxo porphyrin dimer system(s) with TURBOMOLE 5.9.0 I managed to optimize the ferromagnatically (F) coupled nonet spin state (F copled quintets of the individual Mn sites) for the above system. Then I tried to optimize the anti-ferromagnatically coupled singlet (AF copled quintets of the individual Mn sites) using the orbitals, geometry of the F coupled nonet and assigning the exact electron occupancy. But SCF convergence for the AF singlet was not succeeded. After that, I followed the same procedure with dft (b3-lyp/def-SVP), but it did not work. According to my previous calculations with GAUSSIAN 03 for the same system(s), AF coupled electronic configurations are quite important than F coupled spin states. But G03 calculations are time consuming. If I would manage to optimize the AF coupled spin states using ri-dft, I can save my time. Any comments would be appreciated. W. M. C. Sameera (PhD student) WestCHEM Department of Chemistry University of Glasgow Joseph Black Building University Avenue Glasgow, G12 8QQ United Kingdom. +44 (0) 141 330 8121 From owner-chemistry@ccl.net Mon Jun 25 12:27:01 2007 From: "Wickramarachchi M.C. Sameera sameera[-]chem.gla.ac.uk" <owner-chemistry^-^server.ccl.net> To: CCL Subject: CCL:G: ri-dft optimazations for the AF coupled systems Message-Id: <-34561-070625113159-16004-2GkA8Carc+Bts77CsfZHbA^-^server.ccl.net> X-Original-From: "Wickramarachchi M.C. Sameera" <sameera++chem.gla.ac.uk> Date: Mon, 25 Jun 2007 11:31:56 -0400 Sent to CCL by: "Wickramarachchi M.C. Sameera" [sameera^_^chem.gla.ac.uk] Hello, I am doing some ri-dft (bp86/def-SVP) calculations for Mn(V) oxo porphyrin dimer system(s) with TURBOMOLE 5.9.0 I managed to optimize the ferromagnatically (F) coupled nonet spin state (F copled quintets of the individual Mn sites) for the above system. Then I tried to optimize the anti-ferromagnatically coupled singlet (AF copled quintets of the individual Mn sites) using the orbitals, geometry of the F coupled nonet and assigning the exact electron occupancy. But SCF convergence for the AF singlet was not succeeded. After that, I followed the same procedure with dft (b3-lyp/def-SVP), but it did not work. According to my previous calculations with GAUSSIAN 03 for the same system(s), AF coupled electronic configurations are quite important than F coupled spin states. But G03 calculations are time consuming. If I would manage to optimize the AF coupled spin states using ri-dft, I can save my time. Any comments would be appreciated. W. M. C. Sameera (PhD student) WestCHEM Department of Chemistry University of Glasgow Joseph Black Building University Avenue Glasgow, G12 8QQ United Kingdom. +44 (0) 141 330 8121 From owner-chemistry@ccl.net Mon Jun 25 15:37:00 2007 From: "John McKelvey jmmckel[A]gmail.com" <owner-chemistry(~)server.ccl.net> To: CCL Subject: CCL: G03 optimization convergence limits Message-Id: <-34562-070625144022-21421-m/tnUWX/mB+LPLbghNs37g(~)server.ccl.net> X-Original-From: "John McKelvey" <jmmckel(_)gmail.com> Content-Type: multipart/alternative; boundary="----=_Part_4973_11330826.1182792913365" Date: Mon, 25 Jun 2007 13:35:13 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel|,|gmail.com] ------=_Part_4973_11330826.1182792913365 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Greetings, Often when there are freely rotating methyl groups one can find that the energy and gradients have converged but there is a large displacement because of the freely rotating or librating methyl group, and a lot of cpu time can go into getting the methyl group to settle down. Does anyone know how to set IOP info to allow a way around this problem [where convergence of the torsion angle of the methyl group is not important]? Thanks! John McKelvey ------=_Part_4973_11330826.1182792913365 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Greetings,<br><br>Often when there are freely rotating methyl groups one can find that the energy and gradients have converged but there is a large displacement because of the freely rotating or librating methyl group, and a lot of cpu time can go into getting the methyl group to settle down. Does anyone know how to set IOP info to allow a way around this problem [where convergence of the torsion angle of the methyl group is not important]? <br><br>Thanks!<br><br>John McKelvey<br> ------=_Part_4973_11330826.1182792913365--