Returning dipole moment components for conformers?

[nseifert]

Hi,

This is less an issue and more of a technical question, but is there a way to have CREST write, or output, the xtb dipole moment components for each of the final set of energy-sorted conformers in a typical conformational search?

This would be extremely helpful for spectroscopy applications when calculating conformational ensembles. I have been running my conformers back via xtb or a quick B3LYP single-point calculation to get the dipoles, but I'm guessing this is overkill.

[pprcht]

Hello,

At the moment such information is not kept from the calculations, but I can see what I can do. Shouldn't be too difficult.

[pprcht]

I added a flag to the development version. You can either just add -prop dipole to your calculation, or if you already have an ensemble do something like

crest -for crest_conformers.xyz -prop dipole

both will write a file crest.dipole that contains x, y, and z components and the total dipole moment in Debye for each structure (one per line).

And since the development version is not build into the continuous release, here is also a binary: crest.zip

[github-actions[bot]]

This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.