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PB – Is the rinicker model DASH? I see charge sloshing with that for larger mols.
DC – I don’t think it’s DASH, but we can double check.
CA – Have other people had issues with psi4 and implicit solvent and DZVP? We’ve had trouble with PCM.
DC – Yeah, this was released in psi4 a few months ago, but it seems to be a bit buggy.
WZW – PCM has a well known issue where it rolls a probe along the molecular surface, but this means that small changes in geo can lead to big changes in retults. ORCA solved this by describing surface using gaussians.
CA – …
(see recording ~22 mins)
CA – SCF seemed to go wrong with larger basis sets.
DC – Should check whether there are any recommended basis sets.
JW – I’m not sure that we have implicit solvent work happening at OpenFF. Can anyone speak to whether the stack even currently works?
(no response)
JH – I’m doing some related work to support implicit solvent in QCEngine . Yeah, we can submit this as a test.
Implicit solvent and electrostatics datasets
DC –
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