CCL: SV: SV: Looking for a PPP parameter set
- From: "Gustavo L.C. Moura"
<gustavo.moura!=!ufpe.br>
- Subject: CCL: SV: SV: Looking for a PPP parameter set
- Date: Sun, 27 Jan 2019 20:48:11 -0500
Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura,,ufpe.br]
Dear Jens,
Thank you very much for your suggestion of references. I will download them once
I get to my office at the university and read them.
Sincerely yours,
Gustavo L.C. Moura
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Dear Gustavo,
in the 1970ies Josef Michl and his collaborators investigated application of
the
PPP-CI model to the spectra of conjugated systems, focussing on extended CI
schemes such as SECI-1 and SECI-2. You may find useful information in their
work, see for example:
J.W. Downing, J. Michl*, P. Jorgensen, E.W. Thulstrup, Theor. Chim. Acta 1974,
32, 203.
You may also find something of interest in the development of the LCOAO model,
which may be considered as an extension of the PPP-CI model to include all
valence electrons:
J. Spanget-Larsen, Theor. Chem. Acc. 1997, 98, 137-153.
Yours, Jens >--<
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JENS SPANGET-LARSEN Office: +45 4674 2710
Dept. of Science Fax: +45 4674 3011
Roskilde University Mobile: +45 2320 6246
P.O.Box 260 E-Mail: spanget() ruc.dk<mailto:spanget()
ruc.dk>
DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget
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