From chemistry-request&$at$&ccl.net Thu Jun 2 13:46:38 2005 Received: from smtp3.Stanford.EDU (smtp3.Stanford.EDU [171.67.16.138]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j52HkXNa026963 for ; Thu, 2 Jun 2005 13:46:34 -0400 Received: from cardinal4.Stanford.EDU (cardinal4.Stanford.EDU [171.64.15.252]) by smtp3.Stanford.EDU (8.12.11/8.12.11) with ESMTP id j52H9sC1007118; Thu, 2 Jun 2005 10:09:54 -0700 Date: Thu, 2 Jun 2005 10:09:54 -0700 (PDT) From: "S.I.Gorelsky" To: Ricardo Oliveira cc: chemistry /a\ ccl.net Subject: Re: CCL:TDDFT on G03: negative transition energies In-Reply-To: <20050602125438.14172.qmail /a\ web14427.mail.yahoo.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net > I have done some B3lyp TDDFT calculations on some > transition metal complexes and I have obtained some > negative excitation energies . Does it make sense or > it is an error of the code? Has anyone come across the > same problem? This means that what you have got as a reference state in your calculation is THE EXCITED STATE, and there is at least one lower-energy electronic state (the TRUE ground state) at the given level of theory. Regards, S. Gorelsky ---------------------------------------------------------------- Dr S.I. Gorelsky, Department of Chemistry, Stanford University Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA Phone: (650) 723-0041. Fax: (650) 723-0852. ----------------------------------------------------------------