From owner-chemistry@ccl.net Tue May 16 21:32:00 2006 From: "Nuno A. G. Bandeira nuno.bandeira-#-ist.utl.pt" To: CCL Subject: CCL:G: Gaussian03 and Periodic Bondary Condition Message-Id: <-31766-060516213056-10678-AIwzPg531ro+fQfej27yzA^server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Date: Tue, 16 May 2006 21:30:50 -0400 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira,+,ist.utl.pt] Young Leh younglehgmail.com wrote: > Sent to CCL by: "Young Leh" [youngleh- -gmail.com] > Dear CCLer, > > >> From the Gaussian website, it looks like Gaussian03 is able to perform periodic caculations. But I can not find further explanation on how to achieve this. I need some information like how to specify the input and what the keyword(s) are? Periodic calculations are automatic in Gaussian so long as you specify the translation vectors in the coordinate section. Read this : http://www.gaussian.com/g_ur/m_molspec.htm A printed version of the manual would help you. -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student (~) IST,Lisbon --