NMR using TPSS and TPSSh with ZORA

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7:23:20 AM PDT - Fri, Sep 2nd 2016

Hi there,

I am trying to obtain the isotropic values for an Uranium based compound for which I need to use ZORA relativistic option, with a series of functionals. When I use the TPSS and TPSSh functionals, I get this error

 xtpss03: d2 not coded                    0

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 current input line :

    0:

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This error has not yet been assigned to a category

I am guessing one cannot perform these calculations because the integrals are not defined for these functionals?

thanks!

Forum Regular

8:47:32 AM PDT - Tue, Sep 6th 2016
I believe your problem is that second (and higher) derivatives of the xc functional are not available in NWChem for meta-GGA functionals.

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