From jeremy@med.su.oz.au Thu Sep 8 02:44:43 1994 Received: from blackburn.med.su.oz.au for jeremy@med.su.oz.au by www.ccl.net (8.6.9/930601.1506) id CAA20532; Thu, 8 Sep 1994 02:44:39 -0400 Received: (jeremy@localhost) by blackburn.med.su.oz.au (8.6.8.1/8.6.4) id QAA12920 Thu, 8 Sep 1994 16:44:34 +1000 From: Jeremy R Greenwood Message-Id: <199409080644.QAA12920@blackburn.med.su.oz.au> Subject: Gaussian '92 on a 486 To: chemistry@ccl.net Date: Thu, 8 Sep 1994 16:44:33 +1000 (EST) Cc: hughc@blackburn.med.su.oz.au (Hugh Capper) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 556 Being in the process of purchasing Gaussian '92 for a 486 (et al.), I have a couple of questions: Given jobs involving up to 20 atoms (perhaps up to 12 non-H) and wanting to use perhaps up to MP2/6-31g* level of theory: 1) Can someone give me an approximate idea of run times (hours/days/ weeks/years?) for jobs of around this size for different theory levels? 2) Roughly how much disk space should be purchased to facilitate such jobs? -- Thanks to all who replied to my pyridazindione query - I'll compile and post the answers. -- Jeremy Greenwood From jpleiss@orgch01.chemie.uni-stuttgart.de Thu Sep 8 03:44:43 1994 Received: from noc.BelWue.DE for jpleiss@orgch01.chemie.uni-stuttgart.de by www.ccl.net (8.6.9/930601.1506) id DAA21358; Thu, 8 Sep 1994 03:30:13 -0400 Received: from orgch01.chemie.uni-stuttgart.de by noc.BelWue.DE with SMTP id AA27411 (5.65c8/IDA-1.4.4 for ); Thu, 8 Sep 1994 09:30:07 +0200 Received: by orgch01.chemie.uni-stuttgart.de (920330.SGI/BelWue-1.0SG(subsidiary)) (for CHEMISTRY@ccl.net) id AA05939; Thu, 8 Sep 94 09:32:20 +0200 Date: Thu, 8 Sep 94 09:32:20 +0200 From: jpleiss@orgch01.chemie.uni-stuttgart.de (Juergen Pleiss) Message-Id: <9409080732.AA05939@orgch01.chemie.uni-stuttgart.de> To: CHEMISTRY@ccl.net Subject: Discussion list SG / HP ? Dear colleagues, I am searching for discussion lists related to hardware and operating system of Silicon Graphics and Hewlett-Packard workstations. Thank you for your hints , Juergen ================================================================================ Dr.Juergen Pleiss Email:jpleiss@orgch01.chemie.uni-stuttgart.de Institute of Organic Chemistry Phone:(+49)-711-685-4260 University of Stuttgart Fax: (+49)-711-685-4269 Pfaffenwaldring 55 D-70569 Stuttgart, Germany From zrfl0128@awshp.rus.uni-stuttgart.de Thu Sep 8 04:44:44 1994 Received: from noc.BelWue.DE for zrfl0128@awshp.rus.uni-stuttgart.de by www.ccl.net (8.6.9/930601.1506) id EAA21626; Thu, 8 Sep 1994 04:43:03 -0400 Received: from awshp.rus.uni-stuttgart.de by noc.BelWue.DE with SMTP id AA15557 (5.65c8/IDA-1.4.4 for ); Thu, 8 Sep 1994 10:42:56 +0200 Received: by awshp.rus.uni-stuttgart.de (931110.SGI/BelWue-1.0SG(subsidiary)) (for poehlmann@rus.uni-stuttgart.de) id AA11162; Thu, 8 Sep 94 10:42:55 +0200 Message-Id: <9409080842.AA11162@awshp.rus.uni-stuttgart.de> Subject: Laokoon NMR simulation To: CHEMISTRY@ccl.net Date: Thu, 8 Sep 94 10:42:54 DST From: "Dr. Heinz Poehlmann" X-Mailer: ELM [version 2.3 PL11] Hello everybody, we have heared about the program Laokoon Version III, which performs NMR spectra simulations on PC's, and want to know where and how to get it from. The authors are Castellano and Bothner-By. Any help is appreciated ! Thanks & Bye, Heinz .-------------------------------------------------------------------------. | Dr. Heinz W. Poehlmann Regionales Rechenzentrum | | Manager Applications Department der Universitaet Stuttgart | | Computational Chemistry Support (University Computer Center) | | phone: (49)-711-685-5992 Allmandring 30 | | fax: (49)-711-6787626 D-70550 Stuttgart | | e-mail: poehlmann@rus.uni-stuttgart.de Germany | '-------------------------------------------------------------------------' From AZHARI@FRCU.EUN.EG Thu Sep 8 07:44:45 1994 Received: from FRCU.EUN.EG for AZHARI@FRCU.EUN.EG by www.ccl.net (8.6.9/930601.1506) id HAA22655; Thu, 8 Sep 1994 07:06:42 -0400 From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01HGVESHIQ740012PW@FRCU.EUN.EG>; Thu, 8 Sep 1994 14:06:12 O Date: Thu, 08 Sep 1994 14:06:12 +0000 (O) Subject: normalizing orbital coeffients from ab initio programs To: chemistry@ccl.net Message-id: <01HGVESHK2F60012PW@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I want to compare the orbital coefficents for few similar molecules using the ab initio method but orbital coefficnets in the ab initio programs are not normalized. Dose anyone know why they are not normalized and who to normalize them or how I can compare the orbital coeffients for different molecules without normalizing them. Adel El-Azhary Cairo University From 41GLCM@NPD.UFPE.BR Thu Sep 8 16:44:55 1994 Received: from npd1.npd.ufpe.br for 41GLCM@NPD.UFPE.BR by www.ccl.net (8.6.9/930601.1506) id QAA02072; Thu, 8 Sep 1994 16:08:26 -0400 From: <41GLCM@NPD.UFPE.BR> Received: from NPD.UFPE.BR by NPD.UFPE.BR (PMDF V4.2-11 #6339) id <01HGVL8QPDLC94E0K8@NPD.UFPE.BR>; Thu, 8 Sep 1994 17:12:32 -0300 Date: Thu, 08 Sep 1994 17:12:32 -0300 Subject: Non-linear optics from MOPAC To: chemistry@ccl.net Message-id: <01HGVL8QTE9U94E0K8@NPD.UFPE.BR> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, Some time ago I sent a message asking for references on any paper which uses non-linear optical properties of organic compounds computed >from MOPAC 7 or 93 using time-dependent formalisms (TDHF or CPHF). I am aware of the method but I know of no references using it from semi-empirical calculations. Since then, I have received numerous requests, asking me to share the replies. However, I have not yet received a single reply. If you know of a single paper, please, inform me. We would all greatly appreciate. Is it possible that not a single paper has been published using MOPAC to compute non-linear optical properties of organic compounds? Sincerely, Gustavo Laureano Coelho de Moura 41glcm@npd1.ufpe.br From tripos!metis!matt@uunet.uu.net Thu Sep 8 18:44:54 1994 Received: from relay3.UU.NET for tripos!metis!matt@uunet.uu.net by www.ccl.net (8.6.9/930601.1506) id SAA03569; Thu, 8 Sep 1994 18:23:10 -0400 Received: from uucp7.UU.NET by relay3.UU.NET with SMTP id QQxgnh03672; Thu, 8 Sep 1994 18:23:08 -0400 Received: from tripos.UUCP by uucp7.UU.NET with UUCP/RMAIL ; Thu, 8 Sep 1994 18:23:17 -0400 Received: from metis.UUCP by tripos (4.1/SMI-4.0) id AA07575; Thu, 8 Sep 94 12:49:48 CDT Received: by metis.UUCP (4.0/4.7) id AA14062; Thu, 8 Sep 94 12:49:33 CDT From: tripos!metis!matt@uunet.uu.net (Matt Clark) Message-Id: <9409081749.AA14062@metis.UUCP> To: "Dr. Heinz Poehlmann" Cc: uunet!ccl.net!CHEMISTRY@uunet.uu.net, metis!matt@uunet.uu.net Subject: Re: CCL:Laokoon NMR simulation In-Reply-To: Your message of Thu, 08 Sep 94 10:42:54 +0700. <9409080842.AA11162@awshp.rus.uni-stuttgart.de> Date: Thu, 08 Sep 94 12:49:32 EDT I have one for DOS, but it does display and print the spectra graphically. There was an article about it in J. Chem. Ed some time ago. I can send a pkzip file. From tripos!metis!matt@uunet.uu.net Thu Sep 8 18:47:56 1994 Received: from relay3.UU.NET for tripos!metis!matt@uunet.uu.net by www.ccl.net (8.6.9/930601.1506) id SAA03569; Thu, 8 Sep 1994 18:23:10 -0400 Received: from uucp7.UU.NET by relay3.UU.NET with SMTP id QQxgnh03672; Thu, 8 Sep 1994 18:23:08 -0400 Received: from tripos.UUCP by uucp7.UU.NET with UUCP/RMAIL ; Thu, 8 Sep 1994 18:23:17 -0400 Received: from metis.UUCP by tripos (4.1/SMI-4.0) id AA07575; Thu, 8 Sep 94 12:49:48 CDT Received: by metis.UUCP (4.0/4.7) id AA14062; Thu, 8 Sep 94 12:49:33 CDT From: tripos!metis!matt@uunet.uu.net (Matt Clark) Message-Id: <9409081749.AA14062@metis.UUCP> To: "Dr. Heinz Poehlmann" Cc: uunet!ccl.net!CHEMISTRY@uunet.uu.net, metis!matt@uunet.uu.net Subject: Re: CCL:Laokoon NMR simulation In-Reply-To: Your message of Thu, 08 Sep 94 10:42:54 +0700. <9409080842.AA11162@awshp.rus.uni-stuttgart.de> Date: Thu, 08 Sep 94 12:49:32 EDT I have one for DOS, but it does display and print the spectra graphically. There was an article about it in J. Chem. Ed some time ago. I can send a pkzip file. From steve@carbo.cc.binghamton.edu Thu Sep 8 20:47:55 1994 Received: from carbo.cc.binghamton.edu for steve@carbo.cc.binghamton.edu by www.ccl.net (8.6.9/930601.1506) id TAA00834; Thu, 8 Sep 1994 19:50:30 -0400 Received: by carbo.cc.binghamton.edu (931110.SGI/931108.SGI.ANONFTP) for chemistry@ccl.net id AA17824; Thu, 8 Sep 94 19:45:36 -0400 Date: Thu, 8 Sep 1994 19:42:38 -0400 (EDT) From: Steven Schafer Subject: Q:Explorer Modules To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anyone know of any Explorer modules, for use with the SGI version, that allow you to visualize data from the ab initio package GAMESS or dynamics files generated by the SYBYL package? Any information on such topics would be of great help. Thanks in advance, Steven Schafer S.U.N.Y. Binghamton Chemistry Department Binghamton, NY