[CP2K-user] [CP2K:17154] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle

[Sam Broderick]

Is there anyone you would recommend?

On Monday, June 13, 2022 at 3:22:38 PM UTC+2 jgh wrote:

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