Madu86
commented
1 year ago Hi @sgervasoni, Unfortunately we dont have this option at the moment. But we can add it. We do have Grimme's dispersion corrections. Here is an example input: https://github.com/merzlab/QUICK/blob/master/test/grad_psb3_b3lyp_d3bj_def2svp.in Available options for dispersion corrections:
D2 : use Grimme’s D2 dispersion correction in DFT. D3 : use Grimme’s D3 dispersion correction with zero damping. D3BJ : use Grimme’s D3 dispersion correction with Becke-Johnson damping. D3M : use Grimme’s D3 dispersion correction with modified zero damping by Sherrill and coworkers. D3MBJ - use Grimme’s D3 dispersion correction with modified Becke-Johnson damping by Sherrill and coworkers.
The documentation needs to be updated.
Hi! Is there any option to set a specific isotope? In my case I'm interested in gallium-68. Also, is it possible to add the Grimme's dispersion correction to the B3LYP functional? Thanks!