[Wien] IR spectrum and NMR

[Peter Blaha]

IR spectra can be calculated when you do phonons.
See    www.wien2k.at/reg_user/unsupported

We are working on NMR chemical shifts, but it is not yet finished.

Am 30.10.2010 12:55, schrieb Ahmad Ranjbar:
> 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,

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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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