[Pw_forum] HUMO and LUMO

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Sat Mar 28 20:14:57 CET 2009

On Sat, 2009-03-28 at 11:08 -0700, Álvaro 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.


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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
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