[Wien] IR spectrum and NMR

[Laurence Marks]

As an addendum, there is a way of getting approximate values (good
approximations in many cases) of some of the vibrations (ones allowed
by the symmetry) from a well-converged minimization using "x
eigenhess". This is not well documented in the UG, read the top of
case.outputeig after "x eigenhess".

CAVEAT: these are not precise, and do require a well converged
minimization (it uses .min_hess). The advantage is that these are
"free", whereas a phonon calculation requires additional calculations
about the minimum.

On Tue, Nov 2, 2010 at 7:45 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> 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,
>
> --
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> 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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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.