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

Just Got Here

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

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://nwchemgit.github.io/download.php?f=Nwchem-src-2013-11-12.tar.gz Cheers, Edo