[CP2K-user] [CP2K:22157] qm_mm/image_charge: optical spectrum

[Victor Volkov]

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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