From chemistry-request@server.ccl.net Mon May 1 02:14:55 2000 Received: from VMS.HUJI.AC.IL (vms.huji.ac.il [128.139.4.12]) by server.ccl.net (8.8.7/8.8.7) with SMTP id CAA10351 for ; Mon, 1 May 2000 02:14:53 -0400 Received: by HUJIVMS via SMTP(132.64.98.55_7623) (HUyMail-V7f1); Mon, 01 May 2000 10:14:48 +0300 Received: by HUJIVMS via SMTP(132.64.98.55_7623) (HUyMail-V7f1); Mon, 01 May 2000 10:14:33 +0300 Sender: dodik@ccl.net Message-ID: <390D20C8.CDA04922@yfaat.ch.huji.ac.il> Date: Mon, 01 May 2000 09:14:33 +0300 From: David Danovich Organization: Institute of Chemistry, The Hebrew University X-Mailer: Mozilla 4.5 [en] (X11; I; AIX 4.2) X-Accept-Language: ru MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: CCL: XMOL on Compaq Unix 5.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Recently, we upgraded our XP1000 Compaq workstation to Compaq Tru64 Unix V5.0. After that, Xmol stopped working ([1] Exit -1 xmol). Can anybody suggest a way to solve this problem? David -- Dr. David Danovich, Department of Organic Chemistry, The Hebrew University, Givat-Ram Campus, 91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html, dodik@yfaat.ch.huji.ac.il FAX:(+972)-2-658534, Phone:(+972)-2-6586934(w), (+972)-2-9995935(h) From chemistry-request@server.ccl.net Mon May 1 19:05:23 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA15446 for ; Mon, 1 May 2000 19:05:23 -0400 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JOWA5TSFTU0007V7@trentu.ca> for chemistry@ccl.net; Mon, 1 May 2000 19:05:19 EDT Date: Mon, 01 May 2000 19:09:18 -0400 From: elewars Subject: AM1 AND PM3 SCALING To: chemistry@ccl.net Message-id: <390E0E9E.236A0BF5@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en 2000 May 1 Hello, I would appreciate it if someone could send me a ref for AM1 and PM3 vibrational frequency scaling factors, i.e the numbers to multiply a calculated IR frequency by to get (approximately) the observed, experimental frequency ; I know these numbers are about 0.9. If the scaling for SAM1 is available I would welcome getting that too. (If anyone is interested, the canonical reference for ab initio and DFT scaling factors--freqs and ZPEs-- is A. P. Scott and L. Radom, J Phys Chem, 1996, 100, 16502-16513). Thanks E. Lewars ====