From chemistry-request@www.ccl.net Mon Aug 31 06:24:23 1998 Received: from palladium.enscm.fr (palladium.enscm.fr [193.52.207.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA25956 Mon, 31 Aug 1998 06:24:21 -0400 (EDT) Received: from localhost (alexei@localhost) by palladium.enscm.fr (8.8.7/8.8.7) with SMTP id MAA10740; Mon, 31 Aug 1998 12:18:29 +0200 (MDT) Date: Mon, 31 Aug 1998 12:18:29 +0200 (MDT) From: Arbouznikov Alexei X-Sender: alexei@palladium Reply-To: Arbouznikov Alexei To: Wolfram Koch cc: chemistry@www.ccl.net Subject: Re: CCL:DFT questions In-Reply-To: <9808211425.AA42693@argon.chem.tu-berlin.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Wolfram, I am also interested in the topics you are discussing, especially in the MULTIDETERMINANTAL extension of DFT. I could propose you some references on this subject: - from the classical ones with general discussion on the application of the DFT to open-shell systems: P.S.Bagus, B.I.Bennet, Int. J. Quantum Chem., 9, 143-148 (1975) and T.Ziegler, A.Rauk, Theor. Chim. Acta, 43, 261-271 (1977) - to more recent discussions: A.Savin, Beyond the Kohn-Sham determinant, in: Recent Advances in Density Functional Methods/ Ed. by D.P.Chong, World Scientific, Singapore, 1996 A.D.Becke, A.Savin, H.Stoll, Theor. Chim. Acta, 91, 147-156 (1995) A.Savin, On degeneracy, near-degeneracy and Density Functional Theory, in: Recent Developments and Applications of Modern Density Functional Theory/ Ed. by J.M.Seminario, Elsevier, 1996, p.327. F.Moscardo, E.San-Fabian, Phys. Rev.A, 44(3), 1549-1553(1991) Concerning your first question (excited states), you can find very useful discussions in: E.K.U.Gross, L.N.Oliveira, W.Kohn, Phys.Rev.A,37(8),2805-2808 (1988) E.K.U.Gross, L.N.Oliveira, W.Kohn, Phys.Rev.A,37(8),2809-2810 (1988) E.K.U.Gross, L.N.Oliveira, W.Kohn, Phys.Rev.A,37(8),2821-2833(1988) C.Daul, Int. J. Quantum Chem., 52, 867-877 (1994) A.Nagy, Int.J.Quantum Chem., Quantum Chem.Symp 29, 297-301 (1995) Since you are also interested in the discussion of symmetry problems in DFT, I can propose you also a rewiev: A.Gorling, Phys. Rev.A, 47(4), 2783-2799 (1993) Of course, I propose you only the papers which I know, - you can find more references elsewhere. Best regards, Alexei -------------------------------------------------------------------- Dr. Alexei Arbouznikov Ecole Nationale Superieure de Chimie, Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique, UMR 5618 CNRS-ENSCM - Prof. F.Fajula, 8, rue de l'Ecole Normale 34296 Montpellier, Cedex 5 FRANCE Telephone: (33) 4-67-14-72-68 Fax: (33) 4-67-14-43-49 E-mail: alexei@palladium.enscm.fr ---------------------------------------------------------------------