Subject: atomic dft

From: "Walter J. Stevens" <[email-masked]>
Date: Wed, 20 Oct 1999 17:00:04 -0400

Hi everyone,
   Is anyone aware of a dft code that can apply widely used functionals 
(e.g. B3LYP) to transition metal atoms with correct symmetry (sperical)?  I 
imagine this involves fractional occupancies or multiple determinants.

Thanks,
Walt Stevens

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   Dr. Walter J. Stevens
   Group Leader, Computational Chemistry Group
   Physical and Chemical Properties Division
   National Institute of Standards and Technology
   100 Bureau Drive, Stop 8380
   Gaithersburg, MD  20899-8380

   e-mail:  [email-masked]
   Phone:  (301) 975-5968
   FAX:    (301) 869-4020
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