[CP2K-user] [CP2K:19316] Raman spectra from AIMD (using LS_SCF)

[Iryna]

Hello everyone,

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

Best regards,

Iryna

Iryna schrieb am Mittwoch, 4. Oktober 2023 um 17:40:20 UTC+2:

> 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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