On Sat, 14 Feb 2009, Green Power wrote: GP> Hi, Can anyone give me an example for molecular radical calculations, for GP> example,the triplet oxygen molecule? Should I set the multiplicity,
qian, as always, it would help if you explained a little more about your background and what exactly you are trying to achieve and last but not least, which code you are using. Q-E has two codes, pw.x and cp.x, that can compute single point energys and MD of molecules. in pw.x, and i guess that is the result of your confusion, there are several redundant ways of defining a triplet state. i'd recommend you use multiplicity=3 and occupations='fixed'. apart from the fact, that triplet oxygen is a pathological case, all you need is to do is to set a sufficiently large cell and use gamma point only. that'll get you to where a (more adequate) regular quantum chemistry code would get. GP> magnetization, band occupation or anything else? I did search the archive, GP> but I get even more puzzled by the explanations. Probably, an example would GP> help me understand the problem. my guess is that you are mostly confused by the different nomenclatures and requirements that affect people calculating bulk magnetic materials. cheers, axel. GP> Thanks. GP> GP> Qian GP> Clemson University GP> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
