[Wien] IR spectrum and NMR

[Vlad Michaelis]

Dear Ahmad,

    At least with the version I am using you cannot calculate shieldings
(chemical shift) with WIEN2k however you can calculate the electric field
gradient for nuclei that contain quadrupolar moments.

Regards,

V

2010/10/30 Ahmad Ranjbar <ranjbar at imr.edu>

> 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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