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Quote:Faklerus Aug 1st 10:49 pm
Quote:Edoapra Aug 1st 5:54 pmUnfortunately,the second derivative part of the nwxc module might not be ready for use in NWChem
what does might not be ready mean? unstable? unreliable result?
In any case, I will try this and see what happens.
Thank you for responding,
Afik
I meant to say: you might not be able to get the code producing the 2nd derivatives for m06-2x working (i.e. not even being able to produce a single result)
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