Electric Field Conformational Searching

[TeddyHerriman]

To my knowledge there is the ability to implement an electric field using tblite (GFN1-xTB & GFN2-xTB). Is this something that can be implemented with CREST?

It would be wonderful if a field could be called following --efield "x y z" or within a .toml file.

Currently I take geometries from CREST and re-optimize them in Gaussian using the Field keyword.

Related to: grimme-lab/xtb#446 (comment)

[pprcht]

Hi,
I took a look and you are correct that calculator does exist in tblite.
That has to go onto the TODO, but the implementation effort should be moderate as far as I can tell.

[pprcht]

a short update, I have a working implementation now and am currently preparing a minor release 3.0.3 in which this will be included.

[TeddyHerriman]

That's awesome, I'm really excited to test it out on some of my systems! Thank you for taking the time to implement this feature.