[Wien] spin configuration for charge state

Komal Bapna Fri, 06 May 2016 02:50:08 -0700

Dear Wien users

I am working on Sr2CoO4. Here I wanted to study the system with
different spin state configuration of Co4+, which is known to be
valence state of Co in this system. I could understand how to create:
   (a) High-spin configuration
   (b) Intermediate spin configuration
   (c) Low-spin configuration
for the given Co atoms in the .inst file as

Co
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,1.0  N   (for HS state)
and
Co
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N  (for IS state)


But my query is that .inst file takes Co as neutral atom (9
electrons:3d74s2) and accordingly its spin state. As if Co were in 4+
state, I would have 5 electrons in 3d state (3d54s0) rather 9
electrons as is revealed from .inst file now.

Please suggest me how to give spin state for Co4+ for this system.


Thanks

Answers at the following link:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14234.html