convergence issues with rCAM-B3LYP

mguidon manuel... at gmail.com
Thu Feb 21 15:39:18 CET 2008


Hi Rad.

The functional BECKE88_LR can become numerically instable in certain
cases. Try to increase the density cutoffs in the XC section (see for
example the regtests for MCY3):

DENSITY_CUTOFF 1.0E-8
GRADIENT_CUTOFF 1.0E-8

Furthermore, when running GAPW, I suggest to use the FULL_ALL
preconditioner in the OT section.

Hope this helps...


Manuel




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