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

[Matt W]

Try using the MO section rather than MO_CUBES...it may not work.

The semi-empirical methods do not have the full functionality of the DFT 
methods. I'd suggest trying DFT (for very small systems, but then you know 
the input works), then seeing if you can do it with PM6 or similar.

Matt

On Monday, July 29, 2019 at 6:03:31 PM UTC+1, Richard Marchese Robinson 
wrote:
>
> Hi Patrick,
>
>  
>
> Thanks for the suggestion, but this does not solve the problem.
>
>  
>
> Best regards,
>
>  
>
> Richard
>
>  
>
> *From:* c... at googlegroups.com <javascript:> [mailto:
> c... at googlegroups.com <javascript:>] *On Behalf Of *Patrick Gono
> *Sent:* 29 July 2019 17:47
> *To:* c... at googlegroups.com <javascript:>
> *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... at leeds.ac.uk <javascript:>> 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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