From chemistry-request@ccl.net Sun Nov 16 03:33:23 2003 Received: from web15208.mail.bjs.yahoo.com (web15208.mail.cnb.yahoo.com [202.3.77.138]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hAG8Wo9c003973 for ; Sun, 16 Nov 2003 03:32:50 -0500 Message-ID: <20031116083249.14476.qmail^at^web15208.mail.bjs.yahoo.com> Received: from [211.162.19.253] by web15208.mail.bjs.yahoo.com via HTTP; Sun, 16 Nov 2003 16:32:49 CST Date: Sun, 16 Nov 2003 16:32:49 +0800 (CST) From: =?gb2312?q?Jinsong=20Zhao?= Subject: CCL: How to calculate the Verloop STERIMOL parameters? To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=2.4 required=7.0 tests=DATE_IN_PAST_12_24,RCVD_IN_OPM version=2.55 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear all, I wonder whether there is an free routine or program that could be used to calculate the Verloop STERIMOL parameters. Thanks in advance! Best wishes, Jinsong __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From chemistry-request@ccl.net Sun Nov 16 02:53:46 2003 Received: from web15214.mail.bjs.yahoo.com (web15214.mail.cnb.yahoo.com [202.3.77.144]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hAG7rA9c003464 for ; Sun, 16 Nov 2003 02:53:14 -0500 Message-ID: <20031116075308.618.qmail^at^web15214.mail.bjs.yahoo.com> Received: from [211.162.19.253] by web15214.mail.bjs.yahoo.com via HTTP; Sun, 16 Nov 2003 15:53:08 CST Date: Sun, 16 Nov 2003 15:53:08 +0800 (CST) From: =?gb2312?q?Jinsong=20Zhao?= Subject: CCL: Questions about TLSER To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=2.4 required=7.0 tests=DATE_IN_PAST_12_24,RCVD_IN_OPM version=2.55 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear all, I was confused by the parameters of TLSER (Theoretical Linear Solvation Energy Relationship) by two different literatures. I can't obtain the original paper about TLSER, thus I ask for your help here. Thank you very much for your concern. In one paper, the general form of TLSER is give as following: log(\gamma)=c_0+c_1V_{mc}+c_2\pi_1+c_3\epsilon_\beta +c_4q^-+c_5\epsilon_\alpha+c_6q^+ where, V_{mc} is the intrinsic molecular volume. and \pi_1=\alpha/V_{mc}, here \alpha is polarizability. In the other paper, the general form of TLSER is given as: log(\gamma)=c_0+c_1V_{mc}+c_2\pi^*+c_3\epsilon_\beta +c_4q^-+c_5\epsilon_\alpha+c_6q^+ where V_{mc} is the molecular van der Waals volume calculated according to the methods of Hopfinger (J. Am. Chem. Soc., 1980, 102, 7196), and the polarizability term \pi^* is derived from the polarization volume computed by the method of Kurtz(J. Comput. Chem. 1990, 11, 82). My first question is what's the right form of TLSER? And the second question is how to calculate the above mentioned several parameters, i.e., V_{mc}, \pi_1 or \pi^* and polarizability \alpha. The last question is whether there is a standard way or an alternative way to calculate molecular volume. It seems that different program give different molecular volume. Thank you very much for your patience to read though it, and look forward to your response. Best wishes, Jinsong ===== (Mr.) Jinsong Zhao Ph.D. Candidate School of the Environment Nanjing University No.22 Hankou Road, Najing 210093 P.R. China E-mail: zh_jinsong^at^yahoo.com.cn __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From chemistry-request@ccl.net Sun Nov 16 22:48:41 2003 Received: from mercury.chem.pitt.edu (mercury.chem.pitt.edu [136.142.60.100]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAH3mA9c009248 for ; Sun, 16 Nov 2003 22:48:10 -0500 Received: from ringo.chem.pitt.edu (localhost.localdomain [127.0.0.1]) by mercury.chem.pitt.edu (Postfix) with SMTP id AA3AB483D for ; Sun, 16 Nov 2003 22:45:29 -0500 (EST) Received: from 200.97.134.55 (SquirrelMail authenticated user gustavo) by mercury.chem.pitt.edu with HTTP; Sun, 16 Nov 2003 22:45:29 -0500 (EST) Message-ID: <1707.200.97.134.55.1069040729.squirrel!at!mercury.chem.pitt.edu> Date: Sun, 16 Nov 2003 22:45:29 -0500 (EST) Subject: Sum Over States with damping - another question From: To: X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.3 required=7.0 tests=NO_REAL_NAME,QUOTED_EMAIL_TEXT version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCL Readers, I would like modify my original question. My problem is that I am obtaining negative values for the imaginary part of gamma(-w;w,w,-w). Can someone explain the meaning of a negative value of this imaginary part? Thank you very much in advance. I will summarize if I receive any answer. Sincerely yours, Gustavo L.C. Moura gustavo!at!mercury.chem.pitt.edu > Dear CCL readers, > I am interested in doing Sum Over States calculations of > absorption of two photons. I have read several papers including > the paper by Orr and Ward in Molecular Physics 20, 513 (1971). > When comparing equation 43c from Orr and Ward with the equation > in more recent papers that cite Orr and Ward, I found different > signs in front of the damping factors (they are all negative). > My question is: can anyone explain the discrepancy in these > signs? > Thank you very much in advance. > Sincerely yours, > Gustavo L.C. Moura > gustavo!at!mercury.chem.pitt.edu From chemistry-request@ccl.net Sat Nov 15 20:45:57 2003 Received: from smtp2.es.uci.edu (smtp2.es.uci.edu [128.200.80.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAG1jO9c029212 for ; Sat, 15 Nov 2003 20:45:26 -0500 Received: from 192.168.0.101 (vp087184.reshsg.uci.edu [128.195.87.184]) by smtp2.es.uci.edu (8.12.8/8.12.8) with ESMTP id hAG1jCol007515 for ; Sat, 15 Nov 2003 17:45:13 -0800 Date: Sat, 15 Nov 2003 18:44:15 -0800 From: John Lee X-Mailer: The Bat! (v1.62r) Reply-To: John Lee X-Priority: 3 (Normal) Message-ID: <17210524676.20031115184415..at..joyie.com> To: chemistry..at..ccl.net Subject: Operation on file out of range MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-UCIRVINE-MailScanner: No viruses found X-Spam-Status: No, hits=0.7 required=7.0 tests=FROM_ENDS_IN_NUMS version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi CCLers, When restart the g03 job I got the following error: Restoring state from the checkpoint file "defaut.chk". Operation on file out of range. If you know what cause the problem and how to solve it, please help me. -- Best regards, John Lee