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

[Richard Marchese Robinson]

Hi Patrick,

Thanks for the suggestion, but this does not solve the problem.

Best regards,

Richard

From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of Patrick Gono
Sent: 29 July 2019 17:47
To: cp... at googlegroups.com
Subject: Re: [CP2K:12004] Problems computing LUMO energy for a non-periodic metallic cluster using PM6

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<mailto: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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