[CP2K-user] [CP2K:17152] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Sam Broderick <waveman68 at gmail.com>
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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Sam Broderick <wave... at gmail.com>
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

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