[CP2K:840] Viewing HOMO and LUMO orbitals in a system

[Teodoro Laino]

Sure Ali,

use the following setup (please refer to the input doc in case it's  
not clear the meaning of the keywords):

&DFT

[..]

     &PRINT
       &MO_CUBES
         NHOMO 10
         NLUMO  4
         WRITE_CUBE
       &END
     &END
   &END DFT


This prints cube files of homo and lumo...

Cheers
Teo

On 18 Mar 2008, at 21:12, Ali wrote:

>
> Dear CP2K users,
>
> Is there any easy way to generate files that will allow me to view the
> HOMO and LUMO orbitals in my system like the .cub analog in Gaussian
> in VMD?
>
> Ali
> >