[CP2K-user] [CP2K:22182] Re: qm_mm/image_charge: optical spectrum

[Victor Volkov]

Sehr geehrter Dr. Hutter:
Danke vielmal !!

Mit freundlichen Grüßen,
Victor

On Tue, Apr 14, 2026 at 4:02 PM jgh <hutter at chem.uzh.ch> wrote:

> Hi
> you are testing your luck here. The combination of this many non-standard
> options is prone to errors.
> QM/MM image charges
> hexagonal grid
> 2d PBC
> TDDFT
> XC grid smoothing
> ...
>
> When I remove the grid smoothing and run the input with 3d PBC it works
> (latest trunk version of CP2K), see attached input file.
> If the results can be trusted is another question.
>
> Using the SAOP optin also run through but had negative excitation energies.
> I wouldn't use SAOP in a production run without first do extensive tests
> on small systems.
>
> The new TDDFT options to use a restricted occupied orbital set for
> excitation works for the few systems we have tested up to now.
> If you want to try it, please keep in mind that it is a new option.
>
> regards
> JH
>
> On Friday, April 3, 2026 at 10:47:09 AM UTC+2 volk... at gmail.com wrote:
>
>> Good day.
>>
>> I wish to bring under attention
>> of the developers
>> (of this approach
>> https://manual.cp2k.org/trunk/methods/qm_mm/image_charges.html)
>> two examples,
>> where
>> their code, apparently, fails to compute
>> optical electronic transitions.
>>
>> Specifically, following the online examples,
>> I condition OH neutral molecule at four gold layers (facet 111),
>> where gold atoms are fixed under hexagonal symmetry
>> to provide a stable, well-defined structural reference.
>>
>> The neutral OH molecule has one unpaired electron.
>> Therefore multiplicity of the system is 2.
>>
>> My coworker and me, we run time-dependent DFT to compute three transitions
>> under regular setting
>> and under SAOP setting.
>>
>> Here, I attach inputs and outputs for both cases
>> and the coordinate file.
>>
>> If you wish to try to run the jobs yourself,
>> you would need Au.pot file, which is present on the CP2K website.
>> and you would need to comment out the restart wavefunction
>> and reset charges to ATOMIC.
>>
>> My co-worker and me tested the jobs
>> under linux cp2k of different installations,
>> including the most recent one.
>>
>> The results are the same:
>> 1) SAOP job dies with the same
>>  *** WARNING in qs_tddfpt2_utils.F:634 :: Orbital energy correction ***
>>  *** potential is an experimental feature. Use it with extreme care ***
>> 2) regular TDDFT job dies without any notice.
>>
>> If possible,
>> would you be kind to look at the case and comment,
>> if the failure(s) can be amended.
>>
>> If the CP2K QMMM-IMAGE theory cannot solve such cases,
>> would you instruct kindly
>> if the recent CP2K version got an update for TD-DFT
>> to compute optical transitions
>> to include only a narrow sub-set of orbitals, which may be selected
>> to be specific to HOMO-LUMO properties of the adsorbed molecule
>> rather than to the metal continuum sp-d transitions.
>>
>> If such TD-DFT is possible, would you be kind to hint
>> how to instruct this in input file.
>>
>> Thank you for your time and attention.
>>
>> Sincerely,
>> I wish you a wonderful and peaceful time
>> during the spring festival of life revival.
>>
>> Victor
>>
>> --
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