Dear Peter, Hi, Thank your very much for your email. The problem is solved. Sincerely yours, Rahnama
From: "Peter Blaha" <pbl...@theochem.tuwien.ac.at> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, September 12, 2016 11:28:22 AM Subject: Re: [Wien] NMR isotropic shielding There are hints in the UG about it and also: x_nmr -h gives you help. There are -emin xxx -emax yyy parameters which allow you to decompose the total shift into contributions from different E-regions. On 09/05/2016 09:01 AM, rahn...@hsu.ac.ir wrote: > Dear Wien2k users, > > I want to perform new calculations for NMR. First, I have tried to > calculate NMR for LiF, NaF, KF, RbF and CsF compounds (Phys. Rev. b 85, > 245117(2012 <callto:85,%20245117(2012>)). > > Please let me know, how to calculate isotropic shielding for F-s band, > metal-p band and F-p band? > > (These values are calculated at Table 1 in *Phys. Rev. b **85, > 245117(2012 <callto:85,%20245117(2012>**)* ) > > Thank you for your attentions, > > Rahnama > > > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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