From owner-chemistry@ccl.net Fri Oct 27 17:14:59 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id RAA04023; Fri, 27 Oct 1995 17:05:40 -0400 Received: from cmchem.chem.cmu.edu for MOSES@cmchem.chem.cmu.edu by bedrock.ccl.net (8.6.10/950822.1) id RAA22455; Fri, 27 Oct 1995 17:05:38 -0400 Date: Fri, 27 Oct 1995 17:02:55 -0400 (EDT) From: "D.J. Moses" To: chemistry@ccl.net CC: MOSES@cmchem.chem.cmu.edu Message-Id: <951027170255.23207e3c@cmchem.chem.cmu.edu> Subject: G94: Parallel Cray and DEC AXP OpenVMS versions Status: R ------------------------------------------------------------------------- October 27, 1995 GAUSSIAN, INC. Carnegie Office Park Building 6 Pittsburgh, PA 15106 USA Phone - 412-279-6700 Fax - 412-279-2118 email - info@gaussian.com Dear Colleague: Gaussian, Inc is pleased to announce the availability of Gaussian 94 for parallel Cray C90, YMP and J90 systems and DEC Alpha OpenVMS systems. The Cray version, which has been tested under UniCOS 8.0, now supports parallel execution using Unix shared memory. This version also contains performance enhancements on the Cray systems. The Alpha OpenVMS version has been tested under OpenVMS version 6.1, Fortran 6.2, and requires version 2.8 of DEC's DXML Libraries. With this announcement, we now distribute G94 for the following computer platforms: Convex C-Series and SPP (Convex/UNIX) Cray C90, YMP, and J90 (UniCOS) DEC Alpha AXP (OSF1 and OpenVMS) Fujitsu VP and VPX (UXP/M) HP-700 (HP-UX) IBM RS/6000 (AIX) NEC SX-3 and SX-4 (SuperUX) Silicon Graphics R4000 and R8000 (IRIX) Sun (Solaris and SunOS) We remind users that we maintain a mailing list for those interested in subscribing to our free newsletter, Gaussian NEWS. The newsletter discusses new implementations, updates, and future developments of the Gaussian system of programs. It also informs subscribers about upcoming user meetings and workshops, and contains features such as user profiles and technical notes. To subscribe to Gaussian NEWS, please e-mail your full postal address to info@gaussian.com. For additional information regarding the Gaussian system of programs, please to contact us at the above address, telephone numbers (voice or facsimile), or electronic mail to info@gaussian.com Yours Sincerely, David J. Moses, Ph.D. ------------------------------------------------------------------------- This notice is sent without warranty of any kind, expressed or implied. Gaussian is a registered trademark of Gaussian, Inc. All other trademarks are the property of their respective holders. Specifications and availability subject to change without notice. From jlye@tx.ncsu.edu Fri Oct 27 19:15:01 1995 Received: from sparc4.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.6.10/950822.1) id TAA06136; Fri, 27 Oct 1995 19:00:27 -0400 Received: from hamby.tx.ncsu.edu by sparc4.tx.ncsu.edu (8.6.9/ES17aug94) id TAA07363; Fri, 27 Oct 1995 19:01:18 -0400 Received: by hamby.tx.ncsu.edu (5.65b/SAM 12-13-90 16:56:22) id AA05404; Fri, 27 Oct 95 19:00:21 -0400 Date: Fri, 27 Oct 95 19:00:21 -0400 Posted-Date: Fri, 27 Oct 95 19:00:21 -0400 Message-Id: <9510272300.AA05404@hamby.tx.ncsu.edu> To: chemistry@www.ccl.net Cc: dhinks@tx.ncsu.edu, harold_freeman@ncsu.edu, jlye@tx.ncsu.edu From: jlye@tx.ncsu.edu (Jason Lye) Subject: MOPAC Error Message. X-Mailer: Cem X11/Mailer Version 9.2mgm (Wed Jan 5 12:38:09 EST 1994) Content-Type: text Content-Length: 2299 Status: R Dear Net-surfers, I am attempting to use MOPAC 6.0 to construct Jablonski diagrams for several dyes, and for now I am interested in the singlet excited state energies. I am using the PM3 optimised structure (gradient approx.=1) as my input for several SCF energy calculations, to obtain excited state energies in which I used the following keywords (PM3): SINGLET C.I.=7 ROOT={n+1} Where n=1,2,3,4,5,6 For S1, S2, S3, respectively. Unfortunatly, in the case of several structures, MOPAC stopped and returned an error message, viz: `Degenerate energy levels detected in the MECI. Some of these levels would be treated by MECI, while others would not. This would lead to non-reproducable electronic energies. Job stopped; to continue specify GEO-OK." I added the keyword PRECISE to try and tighten the SCF convergence criteria, however, this seemed to have no effect. Reluctantly, I added the keyword GEO-OK and the energy levels were returned as expected, but....... * Could someone please tell me: a) What does the abovementioned error message really mean? Does it refer to M.O.s or states or something else in the C.I. calculation? b) How can I avoid generation of the message? c) What are the consequences of specifying GEO-OK? I have also come across the same scenario when dealing with excited state geometry optimizations in the past, and once again, the only way around them seemed to be to use GEO-OK. I am concerned that by using this keyword, I am forcing the calculation to continue to completion when something is inherently problematic in my structure. I intend to summarise my responses to this question and post it to the list, as I did before. Thank you, Jason. _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "If we did'nt have any bones, North Carolina State University, | we would have to live in a bucket." Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ From AZHARI@FRCU.EUN.EG Sun Oct 29 09:30:31 1995 Received: from FRCU.EUN.EG for AZHARI@FRCU.EUN.EG by www.ccl.net (8.6.10/950822.1) id JAA25438; Sun, 29 Oct 1995 09:16:12 -0500 From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01HX0OGCN9I800013K@FRCU.EUN.EG>; Sun, 29 Oct 1995 16:13:19 O Date: Sun, 29 Oct 1995 16:13:19 +0000 (O) Subject: Molecular dynamics program To: chemistry@www.ccl.net Message-id: <01HX0OGCQ7LU00013K@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear CCL: I got the following e-mail from a friend of mine whose research interests is in the field of electrochemistry. Your help is most appreicated. Adel El-Azhary Department of Chemistry Faculty of Science Cairo University Giza, Egypt ============================================================================= Dear Azhari: I am asking your help regarding our recent research. We are currently studying the adsorption of some hetero(arylene)s, which are specifically: thiophenes, furans, pyrroles and their derivatives at some solid surfaces. We are also studying the effect of the substituents on the rings and the mode of adsorption of these moities at the Fe, Al and steel surfaces. We are requesting a molecular dynamic program that will allow us of studying the interactions at the surface and simulating the configuration of the adsorbed molecules. We prefer that the program to be free. Can I also get any informations regarding the ZINDO program and whether it can be used in our study. Thank you for your help. Best personal regards. Sincerely, Ahmed From owner-chemistry@ccl.net Sun Oct 29 19:45:39 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id TAA01282; Sun, 29 Oct 1995 19:43:02 -0500 Received: from anugpo.anu.edu.au for axb224@anugpo.anu.edu.au by bedrock.ccl.net (8.6.10/950822.1) id TAA01263; Sun, 29 Oct 1995 19:42:59 -0500 Received: from nicepc.anu.edu.au (nicepc.anu.edu.au [150.203.7.195]) by anugpo.anu.edu.au (8.6.12/8.6.12) with SMTP id LAA00381; Mon, 30 Oct 1995 11:42:45 +1100 Message-Id: <199510300042.LAA00381@anugpo.anu.edu.au> From: "Andrey Bliznyuk" To: chemistry@ccl.net Date: Mon, 30 Oct 1995 10:27:03 Subject: Charmm atomic charges, where to find them? Reply-to: Andrey.Bliznyuk@anu.edu.au CC: Andrey.Bliznyuk@anu.edu.au Priority: normal X-mailer: Pegasus Mail/Windows (v1.11a) Dear Netters, I would like to obtain atomic charges from CHARMM force field to do some calculations of solvation energies. Unfortunately, in original publication (Brooks, 1983) charges are not listed. Does somebody have any ideas how to obtain them (is it possible?)? I don't need the program or anything else - only atomic charges. Thanks, Dr. Andrey Bliznyuk Computational Molecular Biology and Drug Design Group Division of Molecular Biology and Biochemistry J. Curtin School of Medical Research Australian National University Canberra, ACT 0200, Australia