[Wien] How to set a specific spin state

 

Yfding Mon, 28 Sep 2020 00:47:45 -0700

Dear Wien2k developers，

In Wien2k, case.inst file allows to define the spin-state of certain atoms, and 
it consists of the relativistic quantum number. It seems that relativistic 
quantum number cannot be directly connected with the occupation of 3dx2-y2, 
3dz2, 3dxy, 3dxz, 3dyz. My question is, how do I set a specific spin state, 
like low spin Co3+ ( t2g orbit is filled with 3 spin up electrons and 3 spin dn 
electrons to make the total spin equals zero while no electron exist in eg 
orbit ), by rewriting case.inst file ?


The second question is about Table 6.6: Relativistic quantum numbers in user's 
guide. In the last two columns, max. occupation of s = -1 is 4, and max. 
occupation of s = +1 is 6 for l = 2. It seems that max. occupation for d orbit 
will lead to total spin equals (-1)*4+1*6=2. Is it right ?


Any comments would be highly appreciated. Thanks in advance!

 The answer

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20542.html