From owner-chemistry $#at#$ ccl.net Fri Nov 10 11:04:00 2006 From: "Nuno A. G. Bandeira nuno.bandeira#%#ist.utl.pt" To: CCL Subject: CCL:G: Dacapo Message-Id: <-32997-061110103953-1664-2shA/bRsWCgR6UiiMBhDUg{}server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Fri, 10 Nov 2006 14:59:19 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira_-_ist.utl.pt] Betty Coussens betty.coussens]=[dsm.com wrote: > Sent to CCL by: "Betty Coussens" [betty.coussens * dsm.com] > Dear all, > > We would like to study the interaction of reasonably sized organic molecules like di-n-butyl-phthalate with various surfaces of alpha and beta MgCl2. We therefore want to implement a periodic plane wave code on our PC cluster. Of course several commercial codes are available such as CPMD, CASTEP etc. However, all of these codes cost a lot of money. CPMD is free and is also available for Windows XP. It does however suffer from an extraordinary lack of user support. CASTEP does cost a lot of money (€10,749.00 to be exact) unless you are lucky enough to be in a UK university. Plenty of other codes around such as Gaussian03 and VASP (commercial), Abinit and PWSCF (free). Regards, -- 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 --