Subject: DFT - Spherical atoms

From: Frank Jensen <[email-masked]>
Date: Thu, 31 May 2001 21:55:07 +0200 (METDST)

Dear all,
	
	I am looking for software capable of performing
DFT calculations on atoms using average-of-states wave
functions and standard Gaussian basis functions for expanding
the orbitals.

	An example: the F-atom has the occupancy
1s2 2s2 2px2 2py2 2pz1. A standard ROHF calculation
will break the full spherical symmetry, producing
two different orbital energies for the p-orbitals
(px = py != pz). The full symmetry corresponds to 
an occupancy of 1s2 2s2 2px(5/3) 2py(5/3) 2pz(5/3). 
Such a wave function can be generated by programs capable
of GVB calculations, or more general, programs
which can do average-of-states wave functions.

	Now the question: does anyone know of a program 
which can do such average-of-state wave function with 
a DFT functional, instead of HF, and using a Gaussian
basis set for expanding the orbitals?

	Frank

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| Frank Jensen, Department of Chemistry          |
| SDU Odense University, DK-5230 Odense, Denmark |
| FAX +45 66 15 87 80 , Voice +45 65 50 25 07    |
| http://www.sdu.dk/Nat/Chem/STAFF/sci/FrjE.html |
| http://bogense.chem.ou.dk/~frj                 |
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