From owner-chemistry@ccl.net Sat Jul 14 07:26:00 2007 From: "Jose Ramon Bertomeu Sanchez Jose.R.Bertomeu_._uv.es" To: CCL Subject: CCL: 6th International Conference History of Chemistry - Third Circular and Programme Message-Id: <-34739-070712104704-27269-3MVLOBl5MijtWPed4IPubA|server.ccl.net> X-Original-From: Jose Ramon Bertomeu Sanchez Content-Type: multipart/alternative; boundary="=====================_56706234==.ALT" Date: Thu, 12 Jul 2007 15:45:26 +0200 Mime-Version: 1.0 Sent to CCL by: Jose Ramon Bertomeu Sanchez [Jose.R.Bertomeu=-=uv.es] --=====================_56706234==.ALT Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: quoted-printable Dear colleagues, The third circular and programme of the 6th International Conference on the= =20 History of Chemistry are available for download at=20 http://www.uv.es/bertomeu/6ICHC/. The meeting is organised by the Working=20 Party (WP) on History of Chemistry of the European Association for Chemical= =20 and Molecular Sciences (EuCheMS) and it will took place in Leuven (Belgium)= =20 between 28 August and 1 September 2007. The main topic is =93Neighbours and= =20 Territories: The Evolving Identity of Chemistry=94. The conference will=20 mainly focus on the disciplinary identity of chemistry and the changing=20 relationships with other fields. A major aim of the conferences organised=20 by the WP is to facilitate communication between historically interested=20 chemists and historians of chemistry from all over Europe. More details are= =20 provided in the website . I look forward to meeting you in Leuven. With my best wishes, Jos=E9 Ram=F3n Bertomeu S=E1nchez On behalf of the Scientific Committee PD: My apologies for cross-posting. *** Departament d'Hist=F2ria de la Ci=E8ncia i Documentaci=F3 Facultat de Medicina Blasco Iba=F1ez, 17 46010-Val=E8ncia (SPAIN) Tf: + 963864934 // + 96 3864164 Fax: + 96 3864091 e-mail: Jose.R.Bertomeu|,|uv.es http://www.uv.es/~bertomeu http://www.uoa.gr/step - STEP - Science and Technology in the European=20 Periphery. --=====================_56706234==.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear colleagues,

The third circular and programme of the 6th International Conference on the History of Chemistry are available for download at http://www.u= v.es/bertomeu/6ICHC/. The meeting is organised by the Working Party (WP) on History of Chemistry of the European Association for Chemical and Molecular Sciences (EuCheMS) and it will took place in Leuven (Belgium) between 28 August and 1 September 2007. The main topic is =93Neighbours and Territories: The Evolving Identity of Chemistry=94. The conference will mainly focus on the disciplinary identity of chemistry and the changing relationships with other fields. A major aim of the conferences organised by the WP is to facilitate communication between historically interested chemists and historians of chemistry from all over Europe. More details are provided in the website <
http://www.6ichc.be/>.
I look forward to meeting you in Leuven.
With my best wishes,

Jos=E9 Ram=F3n Bertomeu S=E1nchez
On behalf of the Scientific Committee

PD: My apologies for cross-posting.




***
Departament d'Hist=F2ria de la Ci=E8ncia i Documentaci=F3
Facultat de Medicina
Blasco Iba=F1ez, 17
46010-Val=E8ncia (SPAIN)
Tf: + 963864934 // + 96 3864164
Fax: + 96 3864091
e-mail: Jose.R.Bertomeu|,|uv.es
http://www.uv.es/~bertomeu
http://www.uoa.gr/step= - STEP - Science and Technology in the European Periphery.


--=====================_56706234==.ALT-- From owner-chemistry@ccl.net Sat Jul 14 21:09:01 2007 From: "Farid Etemadi farietemadi-,-yahoo.com" To: CCL Subject: CCL: Dmol3 optimization failure Message-Id: <-34740-070714125854-1675-vwfZl1HNQJqJYsgQ95bsMA|,|server.ccl.net> X-Original-From: "Farid Etemadi" Date: Sat, 14 Jul 2007 12:58:51 -0400 Sent to CCL by: "Farid Etemadi" [farietemadi[#]yahoo.com] I am trying to optimize Fe2 molecule using Dmol3. I have noticed that when I use the Fine quality calculation the optimization fails withing the first couple of iterations. I would really appreciate your help and comments. Below you may find my Dmol3 input parameters. Task parameters Calculate optimize Opt_energy_convergence 1.0000e-005 Opt_gradient_convergence 2.0000e-003 A Opt_displacement_convergence 5.0000e-003 A Opt_iterations 50 Opt_max_displacement 0.3000 A Symmetry off Electronic parameters Spin_polarization restricted Charge 0 Basis dnp Pseudopotential none Functional blyp Aux_density octupole Integration_grid fine Occupation thermal 0.0050 Cutoff_Global 4.6000 angstrom Scf_density_convergence 1.0000e-006 Scf_charge_mixing 0.2000 Scf_iterations 1000 Scf_diis 6 pulay Print options Print eigval_last_it Calculated properties