| 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
|