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merzlab / QUICK

QUICK: A GPU-enabled ab intio quantum chemistry software package
Mozilla Public License 2.0
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How to get electrostatic field at specific points? #267

Open aizvorski opened 1 year ago

aizvorski commented 1 year ago

I'm looking for a way to get the electrostatic field at a list of specific provided points in QUICK. This would be something equivalent to the GRID_ESP option in Psi4 https://psicode.org/psi4manual/master/oeprop.html#sec-oeprop-grid Does this feature exist already? I had a search through the documentation but couldn't find anything like it.

Ultimately, the goal is to use QUICK to to do RESP fits in antechamber, reproducing the effect of running Gaussian16 with iop(6/50=1) option or GAMESS with $PDC PTSEL=CONNOLLY option. I think it would be really cool now that QUICK is distributed with Amber/AmberTools to be able to do RESP entirely with bundled software.

agoetz commented 1 year ago

Thanks for your feedback. This is not currently implemented. But it is on our roadmap to provide functionality to compute both the electrostatic potential (required e.g. for ESP fits) and the electric field (required e.g. for QM/MM with point dipoles) at provided points.