From fgonzale@lauca.usach.cl Mon Oct 27 08:33:23 1997 Received: from dns.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.8.3/950822.1) id IAA24469; Mon, 27 Oct 1997 08:02:45 -0500 (EST) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by dns.usach.cl (8.6.11/8.6.9) with ESMTP id IAA15239 for ; Mon, 27 Oct 1997 08:08:41 -0600 Received: from lauca.usach.cl (kekule.usach.cl [158.170.16.6]) by lauca.usach.cl (8.6.12/8.6.12) with ESMTP id KAA17785 for ; Mon, 27 Oct 1997 10:03:14 -0300 Message-ID: <34549019.6C9BD258@lauca.usach.cl> Date: Mon, 27 Oct 1997 08:59:05 -0400 From: Danilo Gonzalez X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: DFT vs HF(CI) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, folks! I wonder if you could help me with a question, related to DFT vs. HF calculations. Since DFT methods take into account, at least partially, correlation energies in molecules, a simple calculation of the HOMO-LUMO gap by a DFT method could be a good alternative to an HF/CI calculation, for the theoretical prediction of electronic transitions. For example, am I right in expecting that the HOMO-LUMO gap of benzene, calculated by 6-311G/B3LYP, would give me as good a transition energy as, say a 6-311G plus Configuration Interaction calculations (CIS) ? I will summarize and forward all answers. Thanks a lot!!, Danilo/// -- ************************************************************************* Fernando Danilo Gonzalez N. University of Santiago de Chile Faculty of Chemistry and Biology, Computational Chemistry Lab. Casilla 40, Correo 33, Santiago, Chile Fono: (562) 681 2575 Anexo:799 E-mail : fgonzale@lauca.usach.cl Fax : (562) 681 2108 URL : http://quimbio.usach.cl/~danilo/ **************************************************************************