Subject: spin density

From: Parviz <[email-masked]>
Date: Thu, 20 Feb 1997 11:00:41 -0500

spin-orbit coupling is important in "heavy" atoms and depends on the 
the magnitute of spin on the heavy atom. Some programs calculate 
the spin per atom; however, it is not clear to me that how these
calculations are done.   Here are some examples for discussions:

1. What are:
   (a) Total atomic spin densities and
   (b) Fermi contact analysis (atomic units)
   generated by GAUSSIAN-94 program?

2. Is it possible to get (a) from (b)?

best wishes, parviz
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Parviz Hassanzadeh
Physical and Chemical Properties Division
National Institute of Standards and Technology
Gaithersburg, MD  20899
phone: 301-975-2501	fax: 301-975-3670
e-mail: [email-masked]
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