CCL: Systematic DFT study of spin states for (first row transition

 Sent to CCL by: "Nuno A.G. Bandeira" [nuno.bandeira[-]ist.utl.pt]
 Peter W. Thulstrup pwt~!~kvl.dk wrote:
 > Hello CCL,
 >
 > Are any of you aware of systematic studies evaluating the performance of =
 > DFT for the prediction of the ground state of transition metal complexes =
 > (e.g. high-, intermediate- and low spin state energies)?
 Check out the following references:
 Deeth et al J. Comput. Chem. 2004,25,1840
 Harvey, J. N. Structure and Bonding 2004,112,151
 Slomon et al, J. Chem. Phys. 2002,117,4729
 Reiher et al, Theor. Chem. Acc. 2001,107,48
 The Structure and Bonding article is an extremely good review for the deltaSCF
 approach.
 A very recent methodology called spin-flipping TDDFT is available in the ADF
 package. The relevant articles are:
 Wang, F. Ziegler, T. J. Chem. Phys. 2005,122,074109
 Seth, M. Ziegler, T. J. Chem Phys. 2005,123,144105
 The latter attempts to alleviate the problem of the multi-reference character
 and degeneracies in transition metal complexes.
 hope this helps,
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 Nuno A. G. Bandeira, AMRSC
 Graduate researcher and molecular sculptor
 Inorganic and Theoretical Chemistry Group,
 Faculty of Science
 University of Lisbon - C8 building, Campo Grande,
 1749-016 Lisbon,Portugal
 http://cqb.fc.ul.pt/intheochem/nuno.html
 Doctoral student %x% IST,Lisbon
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