Quote:Huub Nov 16th 8:08 pmHi Adam,
The M06-2X functional is a meta-GGA. As far as I know meta-GGAs tend to generate quantities that are harder to integrate accurately on a grid. Hence these calculations tend to be much more sensitive to the quadrature technology being used. This might explain the 10 times larger deviations between codes for meta-GGA functionals relative to GGA.
Best wishes,
Huub
Is this the sort of thing that I should expect to be improved by using "grid xfine"?
|