From chemistry-request- at -server.ccl.net Wed Jul 10 04:48:06 2002 Received: from hotmail.com ([64.4.21.36]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6A8m6p29232 for ; Wed, 10 Jul 2002 04:48:06 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Wed, 10 Jul 2002 01:48:01 -0700 Received: from 141.223.180.14 by lw14fd.law14.hotmail.msn.com with HTTP; Wed, 10 Jul 2002 08:48:00 GMT X-Originating-IP: [141.223.180.14] From: "Yi Hai-Bo" To: chemistry "-at-" ccl.net Date: Wed, 10 Jul 2002 16:48:00 +0800 Mime-Version: 1.0 Content-Type: text/plain; charset=gb2312; format=flowed Message-ID: X-OriginalArrivalTime: 10 Jul 2002 08:48:01.0418 (UTC) FILETIME=[7F79BEA0:01C227EE] Dear Cclers, I¡¯m using TD-DFT method to calculate excitation energy in a supermolecule, D¡­A, which the separate distance is about 0.40 nm. The calculations show an electron transfers from D to A, but the excitation energy is too small, just about 0.81eV, actually should be about 2.2eV. The result: Excited State 1: Singlet-B2 0.8152 eV 1520.85 nm f=0.0000 56 -> 57 0.70710 Total Energy, E(RPA) = -683.363938806 I don¡¯t know why? I appreciate any insight. Thanks! HaiBO Yi _________________________________________________________________ Ãâ·ÑÏÂÔØ MSN Explorer: http://explorer.msn.com/lccn/