Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira_-_ist.utl.pt] Betty Coussens betty.coussens]=[dsm.com wrote:
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).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.
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
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