[Wien] LSTART Error

[mostefa djermouni]

Dear Prof. Peter Blaha sir,

Thank you so much Professor for your response, I appreciate it.

In the past message, you said that the trivalent configuration (Co+3) will come out automatically.

So, How can I do this in my calculation:

>With 6 electrons (Co3+) you could have 5+1, 4+2 and 3+3

After reading your response, I guess that I have work with 5+2(HS), 4+3(IS) and 3.5+3.5(LS).

Looking forward to your response.

Best regards.

-------------------------------------------------------
Mostefa DJERMOUNI
Modeling and Simulation in Materials Science Laboratory
University of Sidi Bel-Abbes
22000 Sidi Bel-Abbes, Algeria
Tel: +213 795 626 105
-------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120916/34731050/attachment.htm>