[CP2K-user] [CP2K:19300] Raman spectra from AIMD (using LS_SCF)

[Jürg Hutter]

Hi

this is not possible for periodic systems.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Iryna <yevl.iryna 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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