On Tue, Mar 13, 2018 at 07:19:36AM +0100, Xavier Rocquefelte wrote: > Dear Pablo > > It really depends on the property you are considering: > > 1. In terms of chemical bond, the effect of SO on 3d and 4f elements > will be negligeable.
In terms of chemical bond electrostatic interactions are the only terms essential. There is a magnetochemistry, but it deals with properties far more sophisticated to those that determine chemical bond. > 2. In terms of spectroscopy it can be significant if you have access to > d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar for f states > > 3. In terms of magnetic properties, it will be negligeable for the > magnetic exchange couplings but not for the anisotropy and thus the easy > magnetization direction. > > > Thus it really depends on the calculation you plan to do and the > property you are looking for. This is *always* the most important element to consider. *Always*. Xavier words are extremely important in this respect. Best Regards, Víctor Luaña -- . . "Never let your sense of morals prevent you from / `' \ doing what is right." /(o)(o)\ -- Salvor Hardin, "Foundation" /`. \/ .'\ / '`'` \ "Freedom!, freedom!, freedom! After that put whatever | \'`'`/ | term you like" | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, \/`'`'`'\/ shortly before dying) ==(((==)))===================================+=========================== ! Dr.Víctor Luaña, in silico chemist & prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: <vic...@fluor.quimica.uniovi.es> ! ! phone: +34-984080927 fax: +34-985103125 ! +--------------------------------------------+ GroupPage: <http://azufre.quimica.uniovi.es/> Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es> git-hub: <https://github.com/aoterodelaroza> ORCID: 0000-0003-4585-4627; RID: H-2045-2015 _______________________________________________ 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