xtb icon indicating copy to clipboard operation
xtb copied to clipboard

Published 20 hours ago • verified publisher icon grimme-lab

Switching off the dispersion correction

Open Siyavash-Moradi opened this issue 1 year ago • 2 comments

Hello

Is there a way that the user can switch off the Dispersion correction?

Siyavash-Moradi avatar Sep 29 '23 06:09 Siyavash-Moradi

Hello, no, the dispersionless mode is currently not implemented in xtb.

Albkat avatar Sep 29 '23 08:09 Albkat

What would be the purpose of such a feature? The GFN methods were parameterized with a dispersion correction and would be incomplete without it.

haneug avatar Sep 29 '23 08:09 haneug