<div>Hello Prof. Hutter</div><div><br></div>Thank you for looking into this! It is truncated octohedral Au-79 particle/cluster based on a literature search.<div><br></div><div>Do I understand correctly, that you are suggesting to use a &VIBRATIONAL_ANALYSIS? Am I missing something and this includes Raman (which is the reason that I am currently using TRAVIS and &PERIODIC_EFIELD? I was under the impression it is IR reflection/absorption only.<br><br></div><div><div>Kind Regards</div><div>Sam Broderick</div></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 13, 2022 at 2:34:57 PM UTC+2 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>if this is a cluster, you don't need the periodic Efield.
<br>
<br>This is the input for a diagonalization run. What are your OT settings?
<br>
<br>regards
<br>
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Sam Broderick <<a href data-email-masked rel="nofollow">wave...@gmail.com</a>>
<br>Sent: Monday, June 13, 2022 11:42 AM
<br>To: cp2k
<br>Subject: [CP2K:17144] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle
<br>
<br>Dear cp2k aficionados,
<br>
<br>
<br>It seems to me that I have run into a strong limitation of cp2k, but I am not know enough to anything close to sure. My goal: determine spectroscopic response of an organic molecule near a metal nano-particle.
<br>
<br>On the one hand, &DIAGONALIZATION is strongly recommended for metals. On the other hand, TRAVIS requires &PERIODIC_EFIELD to determine the polarizability, but this means &OT. I am having severe difficulties with the production run with a thermostat.
<br>
<br>Is cp2k the right tool or am I just not doing it right (e.g., something better than DZVP-MOLOPT-SR-GTH and GTH-PBE-q)
<br>
<br>Would you please have a look at my .inp and provide me with some tips? My boss is quite dissatisfied with node hour usage while I try to figure this out.
<br>
<br>Many, many thanks
<br>Sam
<br>
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