[CP2K-user] [CP2K:20189] RAMAN Intensities

[Jürg Hutter]

Hi

The PBE_HOLE_T_C functional for correcting the truncated Coulomb operator in
HFX calculation is not available for higher derivatives as needed in response
calculations.

I would suggest you drop the correction functional and maybe move to a
larger cell and longer cutoff radius (4 Angstrom is the absolute lower range)

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of alberto santonocito <alberto93.santonocito at gmail.com>
Sent: Tuesday, May 7, 2024 2:01 PM
To: cp2k
Subject: [CP2K:20187] RAMAN Intensities

Hi everyone I'm trying to calculate Raman intensities of ice XI with PBE0-D3 functional.

I encounter the following error:
 derivatives bigger than 1 not implemented  xc/xc_xpbe_hole_t_c_lr.F:198

Could anyone tell me the error(s)?

I attach the input and output

Thanks

Alberto

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