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Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 1
Posts 185
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| 4:30:39 PM PST - Thu, Nov 15th 2012 |
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Hi Adam,
I can confirm that the right setting is as Edo suggested:
xc m06-2x
The first few iterations of your job with this functional specification give energies of
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -767.2664469117 1.94D+00 2.15D-01 528.7
2 -767.4315112635 7.80D-01 8.62D-02 1217.0
I trust that this is more what you were looking for than the -713 Hartree you got before.
Best wishes, Huub
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