From chemistry-request@ccl.net Thu Apr 1 04:36:00 2004 Received: from yangtze.hku.hk (yangtze.hku.hk [147.8.148.244]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i319Zwjs031931 for ; Thu, 1 Apr 2004 04:35:59 -0500 Received: from yangtze.hku.hk (yangtze.hku.hk [127.0.0.1]) by yangtze.hku.hk (8.12.8/8.12.8) with ESMTP id i319WTuT030643 for ; Thu, 1 Apr 2004 17:32:29 +0800 Received: from localhost (martin@localhost) by yangtze.hku.hk (8.12.8/8.12.8/Submit) with ESMTP id i319WTuw030639 for ; Thu, 1 Apr 2004 17:32:29 +0800 Date: Thu, 1 Apr 2004 17:32:29 +0800 (HKT) From: martin.-at-.yangtze.hku.hk To: chemistry.-at-.ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.5 required=7.0 tests=NO_REAL_NAME,UPPERCASE_25_50 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, Sorry, I got the below message when I put 2 dummy atoms in calculation. Why? How to solve it? ***** LEVEL -1 WARNING FROM ***** ***** Lonepairs present, but LONEPAIR code not compiled ****************************************** BOMLEV ( -2) IS NOT REACHED. WRNLEV IS 10 Thank you very much Martin From chemistry-request@ccl.net Thu Apr 1 03:49:04 2004 Received: from yangtze.hku.hk (yangtze.hku.hk [147.8.148.244]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i318n2js026930 for ; Thu, 1 Apr 2004 03:49:03 -0500 Received: from yangtze.hku.hk (yangtze.hku.hk [127.0.0.1]) by yangtze.hku.hk (8.12.8/8.12.8) with ESMTP id i318jWuT030512 for ; Thu, 1 Apr 2004 16:45:32 +0800 Received: from localhost (martin@localhost) by yangtze.hku.hk (8.12.8/8.12.8/Submit) with ESMTP id i318jVSF030508 for ; Thu, 1 Apr 2004 16:45:32 +0800 Date: Thu, 1 Apr 2004 16:45:31 +0800 (HKT) From: martin[at]yangtze.hku.hk To: chemistry[at]ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.3 required=7.0 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, I would like to consult about how to add two or more dummy atoms in Charmm? Actually, I am calculating a system with 2 segments. I would like to introduce constant velocity to 1 segment (all the atoms in segment move in one direction with same spped). How can I do so? Thank you very much Martin From chemistry-request@ccl.net Thu Apr 1 05:06:30 2004 Received: from rojo2.usc.es (rojo2.usc.es [193.144.75.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i31A6Tjs001660 for ; Thu, 1 Apr 2004 05:06:29 -0500 Received: from localhost (rojo2 [127.0.0.1]) by rojo2.usc.es (Postfix) with ESMTP id CDCD3817E for ; Thu, 1 Apr 2004 12:09:49 +0200 (CEST) Received: from usuario-hmapt6w.usc.es (qfcronos.usc.es [193.144.74.154]) by rojo2.usc.es (Postfix) with ESMTP id 8FF467177 for ; Thu, 1 Apr 2004 12:09:49 +0200 (CEST) Message-Id: <6.0.1.1.1.20031121120947.01bc9008[at]pop.usc.es> X-Sender: qftjesus[at]pop.usc.es X-Mailer: QUALCOMM Windows Eudora Version 6.0.1.1 Date: Fri, 21 Nov 2003 12:10:30 +0100 To: chemistry[at]ccl.net From: Jesus Rodriguez-Otero Subject: partial optmization with g98 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed X-Virus-Scanned: by usc.es X-Spam-Status: No, hits=1.2 required=7.0 tests=DATE_IN_PAST_96_XX autolearn=no version=2.61 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i31A6Ujs001664 Dear netters I am trying to perform a partial optimization with gaussian 98. I am employing the modredundant option, and adding lines like 1 B 2 B * F to freeze cartesian coordinates of selected atoms. In fact, those cartesian coordinates are frozen, but forces and displacements are computed and included in the convergence test and, therefore, no convergence is reached. Does anybody knows how this problem be solved? Bye \|/ ( @ @ ) -------oOo-(_)-oOo------------------------------------------------------ Jeszs Rodrmguez-Otero Departamento de Qummica Fmsica, Facultade de Qummica Universidade de Santiago 15782 Santiago de Compostela, (Spain) Phone: (+34)-981563100 ext 14436, Fax: (+34)-981595012 qftjesus[at]usc.es http://web.usc.es/~qftjesus/index.html From chemistry-request@ccl.net Wed Mar 31 22:37:23 2004 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i313bJjs030403 for ; Wed, 31 Mar 2004 22:37:21 -0500 Received: from dxl ([210.45.66.65]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with ESMTP id LAA15629; Thu, 1 Apr 2004 11:31:58 +0800 Message-Id: <200404010331.LAA15629[at]mx1.ustc.edu.cn> Date: Thu, 1 Apr 2004 11:33:45 +0800 From: "6!Q8@W" Reply-To: dxl[at]mail.ustc.edu.cn To: CCL , gausshelp Subject: spin contaminant Organization: VP9z?F4sQ!<|;/Q'J5QiJR X-mailer: Foxmail 4.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" X-Spam-Status: No, hits=4.3 required=7.0 tests=HEAD_ILLEGAL_CHARS autolearn=no version=2.61 X-Spam-Level: **** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i313bNjs030407 Dear CCLs#: I did a calculation with B3LYP and the spin contaminant was: !!!! S**2 before annihilation 4.2666, after 3.7543 Did the energy obtained in the calculation reliable ? Thank you for your help!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!Ding Xunlei !!!!!!!!!!!!!!!!!!!!!!!!!!!!2004-04-01 ______________________________________________ Ding Xunlei, Ph.D. Candidate Open Laboratory of Bond Selective Chemistry University of Science & Technology of China Hefei, Anhui 230026, P.R.China Tel.: 0086-551-3603418 Fax.: 0086-551-3602969 E-mail: dxl[at]mail.ustc.edu.cn Http://www.bsc.ustc.edu.cn/~dxl