From NWChem
You are viewing a single post from the thread title above
|
|
|
Clicked A Few Times
Threads 6
Posts 14
|
|
| 10:24:02 PM PST - Sun, Nov 18th 2012 |
|
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"?
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
