<div dir="ltr"><div>Dear Richard,</div><div><br></div><div>Try to switch off the printing of the cube files, while maintaining NHOMO and NLUMO equal to 1 in the PRINT section of DFT:</div><div>&DFT</div><div>...<br></div><div> &PRINT<br> &MO_CUBES<br> NHOMO 1<br> NLUMO 1</div><div> WRITE_CUBE .FALSE.<br></div><div> &END MO_CUBES<br> &END PRINT<br>&END DFT</div><div><br></div><div>Does it help?</div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 29 Jul 2019 at 18:25, Richard Marchese Robinson <<a href="mailto:r.l.march...@leeds.ac.uk">r.l.march...@leeds.ac.uk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">
<p class="MsoNormal">Dear all,</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Firstly, thanks to the developers for making this tool
available to the community.</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">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.)</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">I am trying to perfom this calculation at the PM6 level of
theory. </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">I provide my input and output files. </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">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.</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">However, as far as I can tell, I cannot obtain the LUMO
energy. Am I overlooking something?<br></p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">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?</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">I am running cp2k.7.0.190717.for.winxp.fftw3 on Windows 7.</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Thanks in advance for any assistance you have time to
provide.</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Best regards,</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Richard</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"><span>----- </span></p>
<p class="MsoNormal"><span>Dr Richard Marchese
Robinson</span></p>
<p class="MsoNormal"><span>Post-Doctoral
Research Associate</span></p>
<p class="MsoNormal"><span>BioRima Project
[<a href="https://www.biorima.eu/" target="_blank">https://www.biorima.eu/</a>]</span></p>
<p class="MsoNormal"><span>University of Leeds</span></p>
<p class="MsoNormal"><span>United Kingdom</span></p>
</div>
<p></p>
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</blockquote></div>