From owner-chemistry@ccl.net Thu Nov 12 06:37:01 2009 From: "Jens Spanget-Larsen spanget^_^ruc.dk" To: CCL Subject: CCL:G: Gaussian ZINDO ground state Message-Id: <-40672-091112061403-20950-R17FX30mhgMTYdONdglFaQ..server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 12 Nov 2009 11:17:28 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget_-_ruc.dk] Dear Bahman, the ZINDO-CIS ground state is identical to the SCF ground state. According to the Brillouin theorem, singly excited electronic configurations do not interact with the Hartree-Fock-SCF ground configuration. Doubly and higher excited configurations may mix with the ground configuration and lower the calculated ground state energy; this amounts to a consideration of electronic correlation effects. Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget**ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ Bahman Roostaei bahman.roostaei|a|utsa.edu wrote: > Sent to CCL by: "Bahman Roostaei" [bahman.roostaei,,utsa.edu] > Hi everybody, > > As a newly entered individual into this field, I am trying to clear out some > concepts for myself. My confusion is in Gaussian Zindo. The Gaussian Zindo > includes some sort of CI calculation. Why Gaussian does not report the CI > coefficients for the first eigenstate of the CI Hamiltonian ? it always starts > with reporting the CI coefficients of the first excited state. am I missing > something here ? is it because the ground state of the Zindo-CI is the same as > HF ground state ? If that's true why the SCF density is not diagonalized in the > output? > > Thanks. > Bahman.> > >