[CP2K-user] [CP2K:19306] Raman spectra from AIMD (using LS_SCF)

[Iryna]

Dear Prof. Hutter,

thank you very much for your reply!

Best regards,

Iryna

Jürg Hutter schrieb am Mittwoch, 4. Oktober 2023 um 10:08:37 UTC+2:

> Hi
>
> this is not possible for periodic systems.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Iryna <
> yevl.... at gmail.com>
> Sent: Tuesday, October 3, 2023 10:44 PM
> To: cp2k
> Subject: [CP2K:19287] Raman spectra from AIMD (using LS_SCF)
>
> Hello everyone,
>
> do you know if one can compute Raman spectra from AIMD while using LS_SCF 
> (instead of regular SCF with OT)? According to the CP2K manual the 
> &PERIODIC_EFIELD keyword can't be used in this case.
>
> I would appreciate any help!
>
> Best regards,
>
> Iryna
>
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