CCL: calculation of the charge transfer complexes

[Anastassia Alexandrova <anastassia.alexandrova^-^yale.edu>]

 Sent to CCL by: Anastassia Alexandrova [anastassia.alexandrova]*[yale.edu]
 Anatolii, greetings!
 Ironically, I am also working on charge-transfer excited states right now. One
 thing I know for sure (though you probably know it too) is that DFT is bad for
 such problems. The more correlation - the better, obviously; however, if the
 system is large, constrained DFT may be the best choice. C-DFT is implemented
 in NWChem by Troy van Voorhis.
 Best,
 Anastassia
 ---------------------------------------
     Anastassia Alexandrova, Ph.D.
           Yale University
       Department of Chemistry
         225 Prospect Street
       New Haven, CT 06520-8107
         Phone: 203-432-6288
          Fax: 203-432-6068
    anastassia.alexandrova#yale.edu
 http://zarbi.chem.yale.edu/~anastassia/
 ---------------------------------------
 Go one more mile...
 Quoting "Anatoli Korkin a_korkin*o*yahoo.com"
 <owner-chemistry#ccl.net>:
>  Sent to CCL by: "Anatoli  Korkin" [a_korkin||yahoo.com]
>  Dear CCLers,
> I would appreciate your advice on selection of the method for
>  calculation of the charge transfer complexes in excited states. I'd
>  like to compute the chemically bound D-A systems with internal charge
>  transfer. Obviously if the LUMO of A(cceptor) is lower the one of
>  D(onor) than D*-A would have a higher energy than D(+)-A(-) and the
>  lowest triplet state should have one electron transfered from HOMO of
>  D to the LUMO of  A. I am sure this is an old problem and someone has
>  discussed the technique for  getting accurate calculations of such
>  systems.
>  Your advice/references will be highly appreciates.
>  Thanks a lot in advance!
>  Anatoli Korkin>