From howardp@syrres.com Fri Feb 27 13:14:40 1998 Received: from apollo.syrres.com for howardp@syrres.com by www.ccl.net (8.8.3/950822.1) id MAA02605; Fri, 27 Feb 1998 12:34:04 -0500 (EST) Received: from pc-howardp.syrres.com ([204.168.121.208]) by apollo.syrres.com (Netscape Mail Server v2.0) with SMTP id AAA88; Fri, 27 Feb 1998 12:33:16 -0500 Message-Id: <3.0.32.19980227123649.00a172c4@apollo.syrres.com> X-Sender: howardp@apollo.syrres.com X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Fri, 27 Feb 1998 12:36:49 -0500 To: katalin@pharma.univ-montp1.fr (Katalin KESERU), chemistry@www.ccl.net From: howardp@syrres.com (Phil Howard) Subject: Re: Log P and Wat sol calc for Quats Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" katalin, We have software that will calculate log P and water solubility for quats. See our Website. Phil At 05:27 PM 2/25/98 +0100, Katalin KESERU wrote: > >dear netters! > >I'm interested in the calculation (prediction) the values logP or water >solubility of the quaterner ammonium compounds. >best regards > >katalin > Philip H. Howard, Ph.D. Phone: 315-452-8417 Environmental Sciences Center Fax: 315-452-8440 Syracuse Research Corporation Email: howardp@syrres.com 6225 Running Ridge Rd. Website http://esc.syrres.com North Syracuse, NY 13212 From dgallis@mailbox.syr.edu Fri Feb 27 16:14:42 1998 Received: from syr.edu for dgallis@mailbox.syr.edu by www.ccl.net (8.8.3/950822.1) id PAA03951; Fri, 27 Feb 1998 15:31:20 -0500 (EST) Received: from gamera.syr.edu (dgallis@gamera.syr.edu [128.230.1.14]) by syr.edu (8.8.8/8.8.8) with SMTP id PAA12685 for ; Fri, 27 Feb 1998 15:31:20 -0500 (EST) Date: Fri, 27 Feb 1998 15:31:17 -0500 (EST) From: "Damian G. Allis" X-Sender: dgallis@gamera.syr.edu To: chemistry@www.ccl.net Subject: DeFT on Alpha's Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello CCL'ers, I'm going to shoot for two. I'm trying to compile DeFT on a Digital Personal Workstation running Digital Unix. When I use the command f77 -o DeFT ./*.f the machine starts to do a lot of HD accessing, but then dies off suddenly. After about 5 minutes, I get this message: fort: Fatal: A memory access violation (bus error or segmentation fault) has occurred. Please submit a problem report. Now, when I run f77 in clumps of files (all a's, for instance), the program begins to make a DeFT file of some size. I tried listing all the files in the directory for compiling, but Digital Unix only allows 256 characters per prompt (about 300 characters short of what I'd need to fit everything). If anyone could help me on either the DeFT or the Alpha side, it would be greatly appreciated. thanks in advance, Damian Damian Allis dgallis@syr.edu From kwlegen@rs6000.cmp.ilstu.edu Fri Feb 27 18:14:41 1998 Received: from hartree.che.ilstu.edu for kwlegen@rs6000.cmp.ilstu.edu by www.ccl.net (8.8.3/950822.1) id RAA04867; Fri, 27 Feb 1998 17:26:21 -0500 (EST) Received: from hartree (localhost [127.0.0.1]) by hartree.che.ilstu.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id OAA06521 for ; Fri, 27 Feb 1998 14:53:42 -0600 Sender: legendre@rs6000.cmp.ilstu.edu Message-ID: <34F727D5.41C6@rs6000.cmp.ilstu.edu> Date: Fri, 27 Feb 1998 14:53:41 -0600 From: Ken Legendre X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Transition State calculations Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers Hello. I am trying to calculate transition states, using the tight option in Gaussian 94, at very high levels of theory, and having problems. I have tried the TS command and get a wrong number of eigenvlaues error. I have also tried the QST2 and QST3 and get results but the calculation does not converge. I also used the maxcycle command in order to give the QST2 and QST3 calculations more cycles to converge. The program quits after 100 cycles, even when the number of cycles is set to larger number of cycles. Im not sure why at this point it is doing that. I have also tried the calcall command and also get the wrong number of eigenvalues. I would appreciate any suggestions. Thanks in advance Kenneth Legendre kwlegen@rs6000.cmp.ilstu.edu Illinois State University Department of Chemistry Normal, Il 61761