meaning of cube files for HOMO and LUMO

rutu rutuparna... at gmail.com
Mon Apr 28 15:52:12 UTC 2008


To visualize isovalues use VMD

On Mar 19, 9:19 am, Ali <RNAlo... at gmail.com> wrote:
> Dear CP2K Users,
>
> As a follow up to my question from yesterday, after I ran my job to
> generate the HUMO and LUMO orbitals for my system I get the following
> 4 files. I had only asked for NHOMO 1 and NLUMO 1.
>
> project-WFN_00176_2-1_0.cube
> project-WFN_00177_1-1_0.cube
> project-WFN_00177_2-1_0.cube
> project-WFN_00178_1-1_0.cube
>
> Because there are three numbers: 176,177, 178 I am not sure if the
> LUMO is 178 and the HOMO is 176 (?). What is 177? What do _2-1 and
> _1-1 stand for as well?
>
> Any help will be greatly appreciated.
>
> Is there any wisdom too to selecting the isovalue to view these?
>
> Ali


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