[CP2K-user] [CP2K:17882] Re: Electric Field for Molecular Dynamic Calculation

[Matt Watkins]

Hi, no I'm afraid that only works with real time propagation TDDFT.
To approximately get a time dependent field I maybe suggest a normal MD run 
with the  PERIODIC_EFIELD. Restart at short intervals modulating field as 
you want. You can't expect a very rapid efield to be reasonably modelled in 
any case. 
This is something that maybe should be made available via a python or other 
scripting interface...()
Matt

On Monday, 17 October 2022 at 13:43:16 UTC+1 Joseph Page wrote:

> I am looking into a time-dependent electric field that affects the 
> molecular dynamics of molecules. I have been using the &EFIELD section with 
> the &RUN_TYPE being MD. 
>
> Is this correct as the &EFIELD section of the documentation suggests that 
> it can be used for RPT calculations (not MD)? (Basically, can I run an MD 
> calc with the &EFIELD section and it be what I expect)
>
> Thank you,
> Joe
>
> P.S. I have seen people suggest using the &PERIODIC_EFIELD section in 
> similar questions, but I don't think that's what I need as I need my field 
> to be Gaussian in the future.
>

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e5b4621a-acb4-4a62-980d-d4c3d47bae45n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221017/1483a1bf/attachment.htm>