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/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- 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.
