analytic 2nds not ready for Becke-97D XC functionals

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Just Got Here
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2:51:11 AM PST - Wed, Dec 4th 2013
Dear all,
I am trying to calculate the frequency calculations of an organic molecule in nwchem 6.1 with B-97D/6-311G**. I got frequency results for cation and anion of the molecule but it is not calculating the frequency for the neutral molecule. I got this message in the output :

analytic 2nds not ready for these XC functionals.

If that is the case then how it is calculating frequency for cation and anion?

Thanks

Forum Vet
Threads 9
Posts 1580
10:30:37 AM PST - Wed, Dec 4th 2013
Surinder,
NWChem 6.3 does not have analytic frequencies for the becke97-d functional, therefore you would have to run numerical frequencies, instead, by supplying the following task line
task dft frequencies numerical

The good news is that Tobias Ristahus has recently contributed some lines of code that now allow NWChem to compute analytical frequencies for the Becke 97 style functional ( becke97-d included). This functionality is part of the
development version that you can download from

http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-11-12.tar.gz

Cheers, Edo


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