| 3:48:34 PM PDT - Fri, Nov 1st 2013 |
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Dear all, I have two questions.
One is whether there is dispersion correction in plane wave with pbe functional since I am trying to calculate adsorbed molecules in zeolite
Second is how do I determine the cutoff in plane wave? I know it's a long question and generic procedure in other codes is converging some parameter. but most of the times for certain pseudopotentials there is a fine cutoff value given where convergence is sufficient. Is there such a value for the pseudopotentials in nwchem?
thanks
Jonas
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