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." 
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|  |'`'`|  |  --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>  !
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