trouble with M06-2X


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Quote:Sean Aug 1st 6:02 am
Calculating the polarizability requires second derivatives of the exchange-correlation functional, and as stated in the documentation, second derivatives of the Minnesota functionals have not been implemented. The new (and still listed as experimental) NWXC module (https://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#NWXC_...) potentially should be able to calculate those second derivatives through its automatic differentiation. Though as I stated, that module is still listed as experimental so check results with extra care (if it works at all).


thanks for your answer, I thought it was something like that.

when I use:

 XC new m06-2x

it says i dont have nwxc_input in my build, how do I install that module? I thought it's supposed to be in release 6.6 already (am running 6.6).