[gpaw-users] SJM + vibration calculation

[Michael Walter]

Dear Laura,

you forgot the closing bracket.
Be careful with vdW-corrections within CSM (DOI: 10.1021/acs.jctc.9b01251).

Best,
Michael

Am Di., 10. Aug. 2021 um 12:48 Uhr schrieb Laverdure, Laura via gpaw-users <
gpaw-users at listserv.fysik.dtu.dk>:

> Hello!
> I've optimized adsorbates on slab using the solvated jellium model and I'd
> like to get the free energies of the adsorbates.
> I'm using gpaw/1.5.2 and something about SJM + frequency calculation
> doesn't work. I've attached my input file and the error file it produced.
> I've tried the regular GPAW calculator and it will give frequencies, but
> some modes are imaginary. I expect this is due to optimization in a solvent
> instead of gas phase.
> Any suggestions would be appreciated.
> Thank you!
> Laura Laverdure.
>
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PD Dr Michael Walter
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