Strange results with m06-2x...

You are viewing a single post from the thread title above

Click here for full thread

Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
Profile
Send PM

Forum Regular

Threads 1
Posts 185

1:08:06 PM PST - Fri, Nov 16th 2012
Hi 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

Who's here now Members 0 Guests 0 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC