From owner-chemistry@ccl.net Fri Jan 18 09:35:00 2013 From: "Pierre Archirel pierre.archirel%u-psud.fr" To: CCL Subject: CCL: G SDD basis for metal clusters Message-Id: <-48097-130118093222-16812-q2PtODUJTBc3kFqxRzvG2Q_-_server.ccl.net> X-Original-From: Pierre Archirel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 18 Jan 2013 15:32:15 +0100 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel]-[u-psud.fr] Dear Sergio, You do not have to implement the pseudos and basis set, simply ask for sddall! These is my data for Pt_4: %nprocshared=4 %mem=400mw # pbepbe sddall opt Pt_4 0 3 78 -0.411193 1.558159 -0.328858 78 1.118931 -0.537507 -1.027140 78 -1.358247 -0.948886 -0.065704 78 0.650510 -0.071765 1.421702 Best wishes! Pierre LCP, Universite Paris-Sud pierre.archirel!!u-psud.fr ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel---u-psud.fr ______________________________________________________________