For NMR you need CASTEP at the moment but I believe there are plans to add this capability to WIEN2k in the future.
Elaine A. Moore Chemistry Department, The Open University ________________________________ From: Ahmad Ranjbar [ranj...@imr.edu] Sent: 30 October 2010 11:55 To: A Mailing list for WIEN2k users Subject: [Wien] IR spectrum and NMR Dear WIEN2K user, I am wondering if any body answer my question: Is it possible to calculate IR spectrum and NMR using WIEN2K? Best regards, -- The Open University is incorporated by Royal Charter (RC 000391), an exempt charity in England & Wales and a charity registered in Scotland (SC 038302). -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101030/badc3100/attachment.htm>
