From chemistry-request \\at// server.ccl.net Thu Jun 13 15:58:40 2002 Received: from mail.isg.siue.edu ([146.163.5.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5DJwej25367 for ; Thu, 13 Jun 2002 15:58:40 -0400 Received: from WEBSHIELD2.isg.siue.edu (webshield2.isg.siue.edu [146.163.5.150]) by mail.isg.siue.edu (8.9.1/8.9.1) with SMTP id OAA15410 for ; Thu, 13 Jun 2002 14:58:26 -0500 (CDT) Received: FROM mail.isg.siue.edu BY WEBSHIELD2.isg.siue.edu ; Thu Jun 13 14:58:25 2002 -0500 Received: from cougar.isg.siue.edu (cougar [146.163.5.29]) by mail.isg.siue.edu (8.9.1/8.9.1) with ESMTP id OAA15341 for ; Thu, 13 Jun 2002 14:58:21 -0500 (CDT) Received: (from nobody %-% at %-% localhost) by cougar.isg.siue.edu (8.9.1/8.9.1) id OAA02921; Thu, 13 Jun 2002 14:58:21 -0500 (CDT) Date: Thu, 13 Jun 2002 14:58:21 -0500 (CDT) From: corrice ^at^ siue.edu Message-Id: <200206131958.OAA02921#* at *#cougar.isg.siue.edu> X-Authentication-Warning: cougar.isg.siue.edu: nobody set sender to corrice -x- at -x- siue.edu using -f To: chemistry $#at#$ ccl.net Reply-To: corrice:~at~:siue.edu MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="-MOQ1023998300a18fb29236f6a2768ca7244fd9df10fb" User-Agent: IMP/PHP3 Imap webMail Program 2.0.11 Sender: corrice /at\siue.edu X-Originating-IP: 146.163.155.168 Subject: CI calculation for CuO This message is in MIME format. ---MOQ1023998300a18fb29236f6a2768ca7244fd9df10fb Content-Type: text/plain Content-Transfer-Encoding: 8bit TO WHOM THIS MAY CONCERN: I WAS WONDERING WHAT WAS WRONG WITH THE WAY THIS INPUT FILE WAS SET UP FOR G98. I HAVE BEEN HAVE PROBLEMS WITH THIS PARTICULAR ONE. I HAVE TRIED DIFFERENT KEYWORDS BUT NOTHING SEEMS TO BE WORKING. THE INPUT FILE IS ATTACHED. COREY RICE SIUE CHEMISTRY DEPT. CORRICE %-% at %-% SIUE.EDU ---MOQ1023998300a18fb29236f6a2768ca7244fd9df10fb Content-Type: text/plain; name="CuO_excited.gjf" Content-Transfer-Encoding: 8bit Content-Disposition: inline; filename="CuO_excited.gjf" %mem=210Mb #p UCIS=(maxcycle=3000,NStates=15)/6-311(d) TransitionDensities FormCheck=(All) Pop=(NPA,Regular) scf=(QC,maxcycle=5000) IOp(9/40=5) > from cuo 0 2 O 0 -1.013351 -0.285889 0.293335 Cu 0 1.013336 0.285889 -0.293320 ---MOQ1023998300a18fb29236f6a2768ca7244fd9df10fb--