From NWChem
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| 5:20:52 AM PST - Fri, Nov 16th 2012 |
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Quote:Edoapra Nov 15th 12:43 amQuote: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
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