From owner-chemistry /at\ccl.net Sun Jan 27 20:50:00 2019 From: "Gustavo L.C. Moura gustavo.moura],[ufpe.br" To: CCL Subject: CCL: SV: SV: Looking for a PPP parameter set Message-Id: <-53601-190127204816-30941-vphJW8G5VNusbwtDpQ/DGw(-)server.ccl.net> X-Original-From: "Gustavo L.C. Moura" 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 ----------------------------------------------------------------------------- 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 >--< ------------------------------------------------------ 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 DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget ------------------------------------------------------ ________________________________________