From chemistry-request@ccl.net Wed Sep 22 11:36:27 2004 Received: from mx.seanet.com (mx.seanet.com [199.181.164.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8MGaQvw023014 for ; Wed, 22 Sep 2004 11:36:26 -0500 Received: from pepeketua.seanet.com (pepeketua.seanet.com [199.181.164.73]) by milkyway.seanet.com (8.12.11/8.12.11) with ESMTP id i8MGkYkS072678; Wed, 22 Sep 2004 09:46:34 -0700 (PDT) Received: from planaria (c-24-18-170-25.client.comcast.net [24.18.170.25]) by pepeketua.seanet.com (Postfix) with ESMTP id 32FBD112; Wed, 22 Sep 2004 09:46:34 -0700 (PDT) Reply-To: From: "Mark Thompson" To: "Igor Avilov" , Subject: RE: optimization in the excited state (CIS, G03) Date: Wed, 22 Sep 2004 09:46:33 -0700 Message-ID: <000401c4a0c3$b7db5c90$0200a8c0@planaria> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.6604 (9.0.2911.0) X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 In-Reply-To: Importance: Normal X-Spam-Status: No, hits=2.6 required=7.5 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Perhaps you are near a state crossing. Mark -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request=at=ccl.net]On Behalf Of Igor Avilov Sent: Wednesday, September 22, 2004 12:21 AM To: CHEMISTRY=at=ccl.net Subject: CCL:optimization in the excited state (CIS, G03) Dear colleages, Recently I encountered a problem with geometry optimization in S1 state by CIS method (realized in G03). First of all the total energy did not decrease from larger value to the smaller one, but increased (!), then the optimization process began to oscillate between two structures. Could you suggest the explanation (and possible remedy) for this behaviour? I'm sorry if I ask the question that was already answered. Thank you in advance, Igor Avilov. -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY=at=ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST=at=ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow=at=nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+