[CP2K-user] [CP2K:12004] Problems computing LUMO energy for a non-periodic metallic cluster using PM6

Patrick Gono patri... at gmail.com
Mon Jul 29 16:47:17 CET 2019


Dear Richard,

Try to switch off the printing of the cube files, while maintaining NHOMO
and NLUMO equal to 1 in the PRINT section of DFT:
&DFT
...
    &PRINT
        &MO_CUBES
            NHOMO  1
            NLUMO  1
            WRITE_CUBE .FALSE.
        &END MO_CUBES
    &END PRINT
&END DFT

Does it help?

Yours sincerely,
Patrick Gono

On Mon, 29 Jul 2019 at 18:25, Richard Marchese Robinson <
r.l.march... at leeds.ac.uk> wrote:

> Dear all,
>
>
>
> Firstly, thanks to the developers for making this tool available to the
> community.
>
>
>
> I have only recently started using CP2K and I am hoping to be able to
> compute HOMO – LUMO gaps and individual energies for non-periodic, metallic
> clusters using different levels of theory. (It is my understanding from the
> literature that this gap should tend to zero as the clusters become larger.)
>
>
>
> I am trying to perfom this calculation at the PM6 level of theory.
>
>
>
> I provide my input and output files.
>
>
>
> It is my understanding that the 22 eigenvalues in the output files refer
> to the energy levels of the occupied valence orbitals, with the Fermi
> energy corresponding to the energy of the HOMO.
>
>
>
> However, as far as I can tell, I cannot obtain the LUMO energy. Am I
> overlooking something?
>
>
>
> I have tried to address this using both the MO and MO_CUBES settings in
> the input files. I get a warning about the printing of MO cube files not
> being implemented for semi-empirical methods, e.g. PM6. Since this section
> is the only section which explicitly refers to the LUMO in the input file,
> does this mean PM6 LUMO values cannot be computed using CP2K?
>
>
>
> I am running cp2k.7.0.190717.for.winxp.fftw3 on Windows 7.
>
>
>
> Thanks in advance for any assistance you have time to provide.
>
>
>
> Best regards,
>
>
>
> Richard
>
>
>
> -----
>
> Dr Richard Marchese Robinson
>
> Post-Doctoral Research Associate
>
> BioRima Project [https://www.biorima.eu/]
>
> University of Leeds
>
> United Kingdom
>
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