Subject: Different extended Huckel Parameters for Ni

From: "Merethe Sjovoll" <[email-masked]>
Date: Fri, 16 Jan 1998 11:06:13 +0100

Hello everyone,

I wondered if any of you were familiar with extended Huckel parameters for Ni.
I found that two rather different sets are used in the programs Yaehmop by Greg
Landrum and the QCPE program No. 571. According to Greg the Yaehmop parameters
are particularly suited for cases where Ni is in a cation state. Does anybody
recognize and know the origin of the other parameter set. I only show the IP's
here:

IP             4s        4p           3d
Yaehmop     -10.95     -6.27        -14.2
QCPE 571     -9.17     -5.15        -13.49

The electrons are "tighter" in the Yaehmop parameters, consistent with the
situation in a positively charged atom.

I am doing calculations on perowskites like La2NiO4 and wonder which parameter
set is the best to use in this case.

Best regards,

Merethe

-- 

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Merethe Sjovoll, Ph.D.                      *          *
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