On Thu, Mar 15, 2012 at 1:01 PM, Geoffrey Hutchison <geo...@pitt.edu> wrote: >> Let me know how to build input file for frequency calculations of crystal >> structure in NWchem.
Be careful here, too -- for crystal structures, you generally want to calculate the phonon structure across q-space to test for saddle-points, determine finite temperature effects, etc -- not regular vibrational frequencies as with isolated molecules. I'm not sure if NWChem will calculate phonons without additional software (like PHON, phonopy, fropho, etc, which work with VASP -- not sure about other codes). Dave > I think the key word there is crystal structure. If you read in CIF or other > crystallographic file formats, you can supply this to NWChem. Alternatively, > you can get access to the development version of Avogadro (v1.1) with > improved crystal features by downloading XtalOpt: > > http://xtalopt.openmolecules.net/ > > The newer version of Avogadro and XtalOpt allow you to enter atoms for a > crystal in fractional coordinates, set the space group, etc. > > Hope that helps, > -Geoff > > > --- > Prof. Geoffrey Hutchison > Department of Chemistry > University of Pittsburgh > tel: (412) 648-0492 > email: geo...@pitt.edu > web: http://hutchison.chem.pitt.edu/ > > > ------------------------------------------------------------------------------ > This SF email is sponsosred by: > Try Windows Azure free for 90 days Click Here > http://p.sf.net/sfu/sfd2d-msazure > _______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss > ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
