> Let me know how to build input file for frequency calculations of crystal
> structure in NWchem.
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/
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