[Wien] changing inst file

[Chandrika]

Hello Wien users,
I want to know how to change the inst file to reflect the difference between a high spin and low spin state. I
I am working with Fe2O3 and would like to keep 5 spin -unpaired electrons. 
Also, how would a inst file change from a Fe atom which has 8 electrons in outer shell to a Fe 3+ (in the ionic state) which has 5 outer electrons or a Fe2+ which has 6 outer electrons.
Please suggest.
Thank you for your time,
Chandrika

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Dr (Ms) Chandrika Varadachari
Raman Centre for Applied and Interdisciplinary Scioences
16 A Jheel Road
Calcutta 700075
India

Tel : 91-33-24830029
Fax 91-33-24180610
www.rcais.org.in 
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