Is there anyone you would recommend? <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 13, 2022 at 3:22:38 PM UTC+2 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi I'm not an expert in this, but it looks to me you have the following options: 1) Use PERIODIC NONE, without smearing and a constant field (EFIELD keyword). Do MD and use TRAVIS to analyze. 2) Do MD and calculate the polarizability tensor along the trajectory and derive Raman spectra from the auto-correlation. 3) Calculate the IR spectra and perform finite difference calculations of the polarizability (without smearing) along (selected) normal modes. Calculate the Raman intensity from this data. Maybe some spectra experts can help to find the most efficient method. regards JH ________________________________________ 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>> Sent: Monday, June 13, 2022 2:47 PM To: cp2k Subject: Re: [CP2K:17152] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle Hello Prof. Hutter Thank you for looking into this! It is truncated octohedral Au-79 particle/cluster based on a literature search. 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. Kind Regards Sam Broderick On Monday, June 13, 2022 at 2:34:57 PM UTC+2 jgh wrote: Hi if this is a cluster, you don't need the periodic Efield. This is the input for a diagonalization run. What are your OT settings? regards JH ________________________________________ 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>> Sent: Monday, June 13, 2022 11:42 AM To: cp2k Subject: [CP2K:17144] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle Dear cp2k aficionados, 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. 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. 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) 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. Many, many thanks Sam -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. 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