From chemistry-request $#at#$ ccl.net Thu Jun 2 09:54:41 2005 Received: from web14427.mail.yahoo.com (web14427.mail.yahoo.com [216.136.175.204]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j52Dscaq015621 for ; Thu, 2 Jun 2005 09:54:39 -0400 Received: (qmail 14174 invoked by uid 60001); 2 Jun 2005 12:54:38 -0000 DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=Message-ID:Received:Date:From:Subject:To:MIME-Version:Content-Type:Content-Transfer-Encoding; b=zAiiYB+ZQ6g0f7M6RLZbntyUNzJGDSaSDIT/mROg2+56TR6YNbOBIeeHZRaQOkMTTPC3I8nJr3nbMUpUClGykA46RQqABCVafz6OFJZgvIwWqCs26bPVXYBQ5RFyDfgBYIXOV901oP6d7LMKGsHVLxl4uvJcOC9ZEf0gKzQWmf0= ; Message-ID: <20050602125438.14172.qmail-.at.-web14427.mail.yahoo.com> Received: from [139.184.30.17] by web14427.mail.yahoo.com via HTTP; Thu, 02 Jun 2005 05:54:38 PDT Date: Thu, 2 Jun 2005 05:54:38 -0700 (PDT) From: Ricardo Oliveira Subject: TDDFT on G03: negative transition energies To: chemistry-.at.-ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=1.8 required=5.0 tests=DNS_FROM_RFC_ABUSE, DNS_FROM_RFC_POST autolearn=no version=3.0.3 X-Spam-Level: * 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? __________________________________ Discover Yahoo! Use Yahoo! to plan a weekend, have fun online and more. Check it out! http://discover.yahoo.com/