From chemistry-request@server.ccl.net Sat Feb 9 01:53:27 2002 Received: from mtiwmhc24.worldnet.att.net ([204.127.131.49]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g196rQc09315 for ; Sat, 9 Feb 2002 01:53:27 -0500 Received: from webmail.worldnet.att.net ([204.127.135.29]) by mtiwmhc24.worldnet.att.net (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020209065309.NCNC22458.mtiwmhc24.worldnet.att.net@webmail.worldnet.att.net>; Sat, 9 Feb 2002 06:53:09 +0000 Received: from [12.80.9.28] by webmail.worldnet.att.net; Sat, 09 Feb 2002 06:53:08 +0000 From: dkeidel397@att.net To: chemistry@ccl.net Subject: charge determination of substituted benzoic acids Date: Sat, 09 Feb 2002 06:53:08 +0000 X-Mailer: AT&T Message Center Version 1 (Feb 8 2002) Message-Id: <20020209065309.NCNC22458.mtiwmhc24.worldnet.att.net@webmail.worldnet.att.net> Hello all, I am writing to find out if anyone knows of a program that is available (free or not) that can determine the charge on various benzoates (some para, meta, ortho). I have InsightII and Gaussian. I have a library of many benzoic acids with different substituents at different positions around the benzene ring. I want to see how the charge on the ionized carboxylic acid will change when different substituents are present at the ortho, meta, and para positions. I can use my intuition, but a program would also be very helpful. Thank you to anyone that can help in advance. Have a great day all. Don -- Donald J. Keidel University of California, Riverside Department of Biochemistry and Molecular Biology Riverside, CA 92521 phone: (909) 787-5493 fax: (909) 787-4434 dkeidel397@att.net From chemistry-request@server.ccl.net Sat Feb 9 11:55:33 2002 Received: from zeta.qmw.ac.uk ([138.37.6.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g19GtXc21036 for ; Sat, 9 Feb 2002 11:55:33 -0500 Received: from alpha.qmw.ac.uk ([138.37.6.1]) by zeta.qmw.ac.uk with esmtp (Exim 3.32 #1) id 16ZamW-0004My-00 for CHEMISTRY@ccl.net; Sat, 09 Feb 2002 16:55:20 +0000 Received: from newton.chem.qmw.ac.uk ([138.37.52.163] helo=qmul.ac.uk) by alpha.qmw.ac.uk with esmtp (Exim 3.12 #1) id 16ZamV-0001b0-00 for CHEMISTRY@ccl.net; Sat, 09 Feb 2002 16:55:19 +0000 Sender: pascal@ccl.net Message-ID: <3C655476.C139AE61@qmul.ac.uk> Date: Sat, 09 Feb 2002 16:55:19 +0000 From: Pascal Boulet Organization: Queen Mary, University of London X-Mailer: Mozilla 4.78C-SGI [en] (X11; I; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: Pb running NWChem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I'm a new user of NWChem and I have a problem to run it. Obviously something is wrong in my input file which begins with: start texas echo scratch_dir /tmp/uqpascal/NWCHEM title "texas clay optim" geometry units an zmatrix o1 si2 1 sio2 o3 2 osi3 1 osi2o3 al4 1 alo4 2 alosi4 3 dih4 etc... NWChem dumps correctly the input file into the output file. Then come the copyright information, the job information, the memory information and the directory information sections. All these sections are ok. Then I have the following lines: NWChem Input Module ------------------- ------------------------------------------------------------------------ input_title: title ; 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 5: title "texas clay optim" ------------------------------------------------------------------------ 0:0:input_title: title ; <title>: 0(0) In the error file I only get: 0:0:input_title: title ; <title>: 0(0) system message: Error 0 All ideas about how to solve the problem are welcome. Thanks in advance, Pascal -- Dr. Pascal Boulet Queen Mary, University of London Centre for Computational Science Department of Chemistry Mile End Road London, E1 4NS UK Phone: (+44) (0)20 7882 7759 fax: (+44) (0)20 7882 7794