Subject: UDFT versus RODFT

From: "Diego Venegas Yazigi" <dvy/at/manquehue.net>
Date: Mon, 27 Oct 2003 19:31:24 -0300

Dear CCLers
    I am performing calculations to a crystal structure of a dicopper macrocycle. I did the UDFT and RODFT calculations using B3LYP and LANL2DZ. The MO composition under UDFT theory level show a very low metal character in the frontier orbitals, however the RODFT calculations give a MO composition with the frontier orbitals with a large metal character, being these results a more expectable description of a Werner type complex. Does anybody have an experience in getting so different results under both theory levels?
Thanks a lot in advance

Diego

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     Dr. Diego Venegas-Yazigi
Postdoctoral Researcher
New Magnetic Materials Laboratory
Centre for the Advanced and Interdisciplinary 
Research in Material Science (CIMAT)
Olivos 1007, Of. 313, Independencia, 8380492
Santiago, CHILE
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