No subject

should=20
do two calculations with two different d electron configurations:
A. (n+1)/2 spin up electrons, n/2 spin down electrons
B. (n+1)/2 spin up electrons, n/2-1 spin down electrons.
However, for Ti3+, n=3D1, then n/2-1<0 in case of B!
Surely I can not set a negative value in case.incdn file.
So what is wrong?
Is my understanding of this method incorrect?
How to solve this problem?

Thank you.

Best Regards,
Hongjun Xiang=20


_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


------_=_NextPart_001_01C70560.10F2D995
Content-Type: application/ms-tnef;
	name="winmail.dat"
Content-Transfer-Encoding: base64
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------_=_NextPart_001_01C70560.10F2D995--