CCL: tddft for metal complexes
- From: "Luca Bertini"
- Subject: CCL: tddft for metal complexes
- Date: Mon, 29 May 2006 17:38:11 +0200
Sent to CCL by: "Luca Bertini" [luca.bertini(!)istm.cnr.it]
As far as I know, there is not a safe recipe for excitation energies, as for
the computation of the ground state properties.
In the recent literature you can find some paper about this issue. The most
recent one (I guess...) is
J. Chem. Theory Comput. 1, 953-962 (2005).
Check it out!
In any case, I would always recommend to computed excitation energies with
different DFT funtionals, in order to understand which is the best one for
Best, Luca B.
---------- Original Message -----------
> From: "Tommy Ohyun Kwon ohyun.kwon===chemistry.gatech.edu"
To: "Bertini, Luca " <bert^istm.cnr.it>
Sent: Mon, 29 May 2006 11:25:56 -0400
Subject: CCL: tddft for metal complexes
> Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon.^.chemistry.gatech.edu]
> Dear CCLers;
> I would like to know which densify functional gives good excitation
> of transition metal complexes, especially Pt complexes.
> Any advice and reference would be greatly appreciated.
> Have a good weekend!
> Best wishes,
> Tommy Ohyun Kwon, Ph.D
> School of Chemistry and Biochemistry
> Georgia Institute of Technology
> Atlanta Georgia, 30332
> Email: ohyun.kwon^-^chemistry.gatech.edu
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------- End of Original Message -------