[Octopus-users] b3lyp

[Myrta Grüning]

Hallo Pablo,

When you say that the spectrum is red shifted and the GS results are not
good, with what are you comparing to?

Also probably more information are needed in order to help you. I think
you should provide us with the input parameters you are using in your
calculations.

Regards,

Myrta

> Hi
> I am having some problems when using b3lyp with octopus. The spectrums are
> red-shifted, and the gs calculation is not giving good results. Could
> somebody tell me how to deal with this problem?
> Thank you very much
>
> --
> --
> Pablo García Risueño
>
> Instituto de Biocomputación y
> Física de los Sistemas Complejos (BIFI)
>
> Departamento de Física Teórica
> Universidad de Zaragoza
> _______________________________________________
> Octopus-users mailing list
> Octopus-users at tddft.org
> http://www.tddft.org/mailman/listinfo/octopus-users
>


Dr Myrta Grüning - Investigador Auxiliar

Centre for Computational Physics and
Physics Department
University of Coimbra
Rua Larga
3004-516 COIMBRA
PORTUGAL

Phone: + 351 239410114
Fax: + 351 239829158
URLs: www.myrta.eu
      www.researcherid.com/rid/B-1515-2009