On Sat, 2009-03-28 at 11:08 -0700, ?lvaro Alves wrote: > Hello users. How to calculate the HUMO and LUMO in molecular systems > in PWscf? > A. S. Santos
can you please explain where _exactly_ your problem is? apart from the fact that a LUMO in DFT is an entity that needs to be treated with great care altogether, you get them like with any other calculation that uses a diagonalization. cheers, axel. > > ______________________________________________________________________ > Veja quais s?o os assuntos do momento no Yahoo! + Buscados: Top 10 - > Celebridades - M?sica - Esportes > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ======================================================================= 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.
