Subject: Summary of "rotating a density matrix"

From: Thomas Exner <[email-masked]>
Date: Wed, 21 Aug 2002 15:39:48 -0600

Hi CCLers,

I have an additional question to the rotation of the density matrix. I
accounted some difficulties while implementing the rotation of the d
orbitals as discribed by Ferre et al. (J.Comp.Chem. 23(6) 2002, 610-624)
and Philipp and Friesner (J.Comp.Chem. 20(14) 1999, 1468-1494). I think
I found one error in the equation in the second paper. But because I
don't really understand how the rotation matrix is affiliated, it is
impossible for me to figure out if there are any other errors in the
equation or if it is a problem with my implementation. I would
appriciate if someone could give me some hints how the rotation matrix
has to be constructed. Perhaps, this could also help me to construct a
rotation matrix for f orbital. Thank you very much.

Best wishes,
Thomas
   
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Dr. Thomas Exner
Computational, Theoretical & Mathematical Chemistry
Department of Chemistry 
University of Saskatchewan
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Department of Physical Chemistry
Physical Chemistry I 
Darmstadt University of Technology (TUD)
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phone:  +49-6151-16 2398			  +49-6151-537165
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