Raman spectra from AIMD (using LS

Iryna

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Oct 3, 2023, 4:44:54 PM10/3/23

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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

Jürg Hutter

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Oct 4, 2023, 4:08:37 AM10/4/23

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Hi

this is not possible for periodic systems.

regards
JH

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Subject: [CP2K:19287] Raman spectra from AIMD (using LS_SCF)

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Iryna

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Oct 4, 2023, 11:40:20 AM10/4/23

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Dear Prof. Hutter,

thank you very much for your reply!

Best regards,

Iryna

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Oct 8, 2023, 9:36:35 AM10/8/23

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Hello everyone,

I forgot to ask: Is there any future development planned for calculating vibrational spectra (IR/Raman) from AIMD using LS_SCF?