[CP2K-user] Is it possible to print cube files of only selected MOs?

[Matt W]

I don't think this is possible without hacking the code.

You could probably make
https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PDOS/R_LDOS.html
select a particular state by choosng the correct energy range.

It is almost certainly easier to just generate the cubes and then delete 
the unwanted ones.

Matt

On Friday, March 5, 2021 at 11:46:03 AM UTC yk... at gmail.com wrote:

> Dear cp2k users and developers, 
>
> I want to investigate some unoccupied molecular orbitals of particular 
> interest. However, my cell has more than 120 atoms so there will be a quite 
> large number of cube files generated if I simply use 
> &FORCE_EVAL/&DFT/&PRINT/&MO_CUBES/NLUMO.
> So I want to ask is it possible to print only MO cube files which are 
> selected manually? 
>
> Thanks in advance:) 
>
> Yike Huang, PhD candidate
> Dalian Institute of Chemical Physics, CAS, China. 
>
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