> Is it specific to NWChem's output? I ask, because Avogadro displays > Gaussian-calculated imaginary modes quite well. I believe that Gaussian > simply doesn't print the 6 (or 5) rotations and translations.
This is not entirely specific to NWChem, since Open Babel performs the same sort of filtering with GAMESS, Q-Chem, and a few other packages. But yes, in my experience, Gaussian internally filters the rotational and translational modes. If you're willing to do a minor bit of code surgery or patching, I can provide an updated version of Open Babel that will not remove these modes from NWChem output files. Hope that helps, -Geoff ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
