Quote:Sean Aug 1st 11:04 amYou should be able to just add nwxc to your NWCHEM_MODULES variable and then recompile (including make nwchem_config step). For example, NWCHEM_MODULES="all nwxc"
thank you, Sean
I'll try this and see if it works
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
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