Strange results with m06-2x...


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Quote:Edoapra Nov 15th 12:43 am
Quote:Adampelzer Nov 14th 10:17 am

of all atoms are much larger). It seems that I am calling for m06-2x
properly ( xc xm06-2x cm06-2x), as it's properly specified in the
output file

             XC Information
--------------
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000 non-local



Adam
The complete definition of M06-2X contains 54% of HF exchange,
therefore your input line for the xc functional should change to
xc cm06-2x xm06-2x hfexch 0.54

However, a simpler solution would be to use the
combined m06-2x keyword (that properly contains hf exchange)
xc  m06-2x


Cheers, Edo


Thanks, this seems to fix things. Strangely though, I'm getting a 0.02eV difference in the total energy, which is an order of magnitude larger than I got for PBE. If anyone has any ideas about why this might be, I'd appreciate it.

Thanks for the help thus far everyone.

Adam