From maiden@RedBrick.DCU.IE Mon Mar 3 04:26:46 1997 Received: from tolka.dcu.ie for maiden@RedBrick.DCU.IE by www.ccl.net (8.8.3/950822.1) id DAA12253; Mon, 3 Mar 1997 03:41:53 -0500 (EST) Received: from Nurse.RedBrick.DCU.IE by tolka.dcu.ie; (5.65v3.2/1.1.8.2/14Feb96-0535PM) id AA03608; Mon, 3 Mar 1997 08:41:42 GMT Received: (from maiden@localhost) by RedBrick.DCU.IE (SomeMTA) id IAA24955; Mon, 3 Mar 1997 08:39:41 GMT Organisation: DCU Networking Society X-Disclaimer: The DCUNS is not responsible for the content of this message Date: Mon, 3 Mar 1997 08:39:41 +0000 (GMT) From: "Mick the imp (not my account!)" To: CHEMISTRY@www.ccl.net Subject: transition state Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCL I'd like to know how to claculate transition states/minima on the PES etc using ab initio/DFT. thanks in reply Michael **************************************************************************** Michael Nolan (nearly BSc.) Dublin City University 41 Woodview chemistry + German Yr. 4 Lucan Quantum Chemistry Co. Dublin Ireland/Irland/ROI/Eire Email: Maiden@redbrick.dcu.ie **************************************************************************** From AZHARI@FRCU.EUN.EG Mon Mar 3 07:26:48 1997 Received: from FRCU.EUN.EG for AZHARI@FRCU.EUN.EG by www.ccl.net (8.8.3/950822.1) id GAA15403; Mon, 3 Mar 1997 06:55:38 -0500 (EST) From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01IG2GQYBF34001T5S@FRCU.EUN.EG>; Mon, 3 Mar 1997 13:55:51 O Date: Mon, 03 Mar 1997 13:55:51 +0000 (O) Subject: Performance of diff workstations To: chemistry@www.ccl.net Message-id: <01IG2GQYBF36001T5S@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 From: IN%"elazhary@theochem.uni-stuttgart.de" "Dr. Adel El-Azhary" 3-MAR-1997 13:39:12.02 To: IN%"azhari@FRCU.EUN.EG" CC: Subj: Performance of diff. workstations Return-path: Received: from noc.BelWue.DE by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01IG2G6A97GG001ZJX@FRCU.EUN.EG>; Mon, 3 Mar 1997 13:39:07 O Received: from tc8.theochem.uni-stuttgart.de (tc8.theochem.uni-stuttgart.de [129.69.55.128]) by noc.belwue.de (8.8.5/8.8.4) with SMTP id MAA18094 for ; Mon, 3 Mar 1997 12:38:23 +0100 (MET) Received: by tc8.theochem.uni-stuttgart.de (1.38.193.4/16.2/BelWue-2.1) id AA20259; Mon, 3 Mar 1997 12:35:56 +0100 Date: Mon, 03 Mar 1997 12:35:56 +0100 (MET) From: "Dr. Adel El-Azhary" Subject: Performance of diff. workstations To: azhari@FRCU.EUN.EG Message-id: <199703031138.MAA18094@noc.belwue.de> Content-transfer-encoding: 7BIT Mailer: Elm [revision: 70.85] Dear CCL members: Does anyone know how the alpha workstation 500 5/xxx might be compared to the HP/C180 in runing MOLPRO and GAUSSIAN programs. A similar comparison with an equivalent SGI workstation, would be certainly better. Thank you very much your cooperation. Best regards Adel El-Azhary From ccl@www.ccl.net Wed Feb 26 11:40:06 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA04099; Wed, 26 Feb 1997 11:16:49 -0500 (EST) Received: from artemis.rus.uni-stuttgart.de for elazhary@theochem.uni-stuttgart.de by bedrock.ccl.net (8.8.3/950822.1) id LAA08348; Wed, 26 Feb 1997 11:16:46 -0500 (EST) Received: from tc8.theochem.uni-stuttgart.de (tc8.theochem.uni-stuttgart.de [129.69.55.128]) by artemis.rus.uni-stuttgart.de with SMTP id RAA18887 (8.6.13/IDA-1.6 for ); Wed, 26 Feb 1997 17:16:44 +0100 Message-ID: <199702261616.RAA18887@artemis.rus.uni-stuttgart.de> Received: by tc8.theochem.uni-stuttgart.de (1.38.193.4/16.2/BelWue-2.1) id AA15628; Wed, 26 Feb 1997 17:16:44 +0100 From: "Dr. Adel El-Azhary" Subject: Performance of diff. workstations To: chemistry@ccl.net Date: Wed, 26 Feb 97 17:16:43 MET Mailer: Elm [revision: 70.85] Dear CCL memebers: I am interested in comparing the performance of the AlphaStation 500 or 600 with the HP/C180 and an equivalent Silicon graphics workstation with respect to some calculations with the Gaussian and MOLPRO programs. Thank you very much in advance. Best regards, Adel El-Azhary From ccl@www.ccl.net Fri Feb 28 11:26:10 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA26868; Fri, 28 Feb 1997 10:50:55 -0500 (EST) Received: from relay5.UU.NET for frisch@lorentzian.com by bedrock.ccl.net (8.8.3/950822.1) id KAA18449; Fri, 28 Feb 1997 10:50:54 -0500 (EST) Received: from uucp3.UU.NET by relay5.UU.NET with SMTP (peer crosschecked as: uucp3.UU.NET [192.48.96.34]) id QQcewd01854; Fri, 28 Feb 1997 10:50:55 -0500 (EST) Received: from m10.UUCP by uucp3.UU.NET with UUCP/RMAIL ; Fri, 28 Feb 1997 10:50:56 -0500 Received: from mjf by m10.lorentzian.com; Fri, 28 Feb 1997 10:47:35 -0500 Received: by mjf (AIX 4.1/UCB 5.64/4.03) id AA19330; Fri, 28 Feb 1997 10:47:34 -0500 From: frisch@lorentzian.com (Mike Frisch) Message-Id: <9702281547.AA19330@mjf> Subject: Re: CCL:G:G94: calcall BUG ! To: chemistry@ccl.net Date: Fri, 28 Feb 1997 10:47:34 -0500 (EST) In-Reply-To: from "" at Feb 28, 97 02:18:19 pm X-Mailer: ELM [version 2.4 PL24] Content-Type: text Steven Creve writes: > > > Hi, > > Has anyone ever come across this apparent bug in G94? : > (I use IBM-RS6000-G94RevC.3) > > The frequencies in the output differ between "opt=calcall" and "freq". > A small calculation on H2O makes this clear: > using the following input: > The two frequency outputs are the same in G94RevE.1 on the RS/6000; this was not known to a problem in earlier versions, either. Problems of this sort should be sent (preferably with both input and output) to help@gaussian.com. Mike Frisch From ccl@www.ccl.net Fri Feb 28 14:26:10 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA28016; Fri, 28 Feb 1997 14:01:49 -0500 (EST) Received: from ETSU.ETSU-TN.EDU for R29CLOSE@ETSU.ETSU-TN.EDU by bedrock.ccl.net (8.8.3/950822.1) id OAA24055; Fri, 28 Feb 1997 14:01:47 -0500 (EST) Message-Id: <199702281901.OAA24055@bedrock.ccl.net> Received: from ETSU.ETSU-TN.EDU by ETSU.ETSU-TN.EDU (IBM VM SMTP V2R2) with BSMTP id 3790; Fri, 28 Feb 97 14:01:31 EST Received: from ETSU.ETSU-Tn.Edu (NJE origin R29CLOSE@ETSU) by ETSU.ETSU-TN.EDU (LMail V1.2c/1.8c) with BSMTP id 1136; Fri, 28 Feb 1997 14:01:31 -0500 Date: Fri, 28 Feb 97 13:26:55 EST From: R29CLOSE@ETSU.ETSU-TN.EDU Organization: East Tennessee State University Subject: G94 on LINUX To: chemistry@ccl.net Dear Members of CCL: Last week I posed a question about problems compiling G94.D4 on RedHat Linux 4.0. I have had a number of interesting replies which I plan to summarize. But I still have a problem. Gaussian, Inc. wrote me to suggest a hardware problem. It turns out this this is quite likely the actual problem. But how to fix? It seems that I have a faulty memory chip. My computer, a Gateway P6 has 64 Mbytes of new memory. The machine says all is ok on boot- up. But I have random problems with the C-compiler quitting. So maybe there is a memory problem. Gaussian suggested removing or switching memory. Now it appear I can compile the program with only 2x16 Mbytes of memory. So the question is, how does one test memory? OK, the computer thinks the memory is ok. But all the boot-up test is doing is writing 1, 0 into memory and then seeing if it is still there in a few microseconds. But it would seem that to compile and run a big FORTRAN program, one would be interested in having this same test performed 10 seconds later. How then does one test the long-term refresh function of big memory blocks? Regards, Dave Close. From jeff@jeff.bnpi.com Mon Mar 3 11:30:08 1997 Received: from stoplight.bnpi.com for jeff@jeff.bnpi.com by www.ccl.net (8.8.3/950822.1) id KAA19474; Mon, 3 Mar 1997 10:55:37 -0500 (EST) Received: from beavis.bnpi.com ([198.213.32.3]) by stoplight.bnpi.com via smtpd (for www.ccl.net [128.146.36.5]) with SMTP; 3 Mar 1997 15:54:53 UT Received: from b27.bnpi.com (jeff [198.213.32.6]) by beavis.bnpi.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id JAA05464 for <@beavis.bnpi.com:chemistry@www.ccl.net>; Mon, 3 Mar 1997 09:52:38 -0700 Received: (from jeff@localhost) by b27.bnpi.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) id JAA28878 for chemistry@www.ccl.net; Mon, 3 Mar 1997 09:51:37 -0600 From: "Jeff D. Saxe" Message-Id: <9703030951.ZM28876@b27.bnpi.com> Date: Mon, 3 Mar 1997 09:51:36 -0600 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: AIMPAC - SGI plots Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii I recently posted a message asking if anyone had a version of the AIMPAC programs from Richard Bader which could do graphics on an SGI. The only responses I got were from people asking for any info I got. Therefore I have started changing the program myself. I currently have a version of the CONTOR program which will create a postscript file which can be viewed on the screen using xpsview, or which can be sent to a printer. I am continuing to work at fixing up the other programs. If anyone is interested in these let me know. Note to Yuthana: I tried sending you a message at yt203@hermes.cam.ac.uk but it keeps bouncing back. Is this the correct address? Jeff Saxe jeff@bnpi.com -- Jeff D. Saxe jeff@bnpi.com BioNumerik Pharmaceuticals, Inc. Suite 1250 8122 Datapoint Dr. San Antonio, TX 78229 210-614-1701 (phone) 210-615-8030 (fax) From acp37@rs1.rrz.Uni-Koeln.DE Mon Mar 3 12:26:50 1997 Received: from rs3.rrz.Uni-Koeln.DE for acp37@rs1.rrz.Uni-Koeln.DE by www.ccl.net (8.8.3/950822.1) id LAA20135; Mon, 3 Mar 1997 11:42:50 -0500 (EST) Received: (from acp37@localhost) by rs3.rrz.Uni-Koeln.DE (8.8.5/8.8.4) id RAA42520; Mon, 3 Mar 1997 17:42:46 +0100 Date: Mon, 3 Mar 1997 17:42:46 +0100 (MET) From: Thorsten Koch To: CCL Subject: Aromaticity Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CClers! At the moment I am doing calculations which have to do with aromaticity. Is anyone in the CCL community aware of any recent references or reviews on what aramaticity actually is and how it can be defined and/or computed and/or measured? The articles I read about this topic are mainly from the 70's. Any help will be appreciated. Bye, Thorsten /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer Physikalische Chemie II der Universitaet zu Koeln | | Luxemburger Str. 116, 50939 Koeln, Germany | | acp37@.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/ From toly@nmr1.ioc.ac.ru Mon Mar 3 18:26:53 1997 Received: from holly.chem.niu.edu for toly@nmr1.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id SAA22541; Mon, 3 Mar 1997 18:02:19 -0500 (EST) Received: from holly.chem.niu.edu (localhost [127.0.0.1]) by holly.chem.niu.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id RAA20447 for ; Mon, 3 Mar 1997 17:00:13 -0600 Sender: toly@nmr1.ioc.ac.ru Message-ID: <331B57ED.41C6@nmr1.ioc.ac.ru> Date: Mon, 03 Mar 1997 16:59:57 -0600 From: Anatoli Krassavine X-Mailer: Mozilla 3.0 (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Info needed: substructures search algorithms/approaches Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello everyone, I am interested in knowing more about the choice of algorithms and different approaches for efficient chemical substructure searching. Can anyone on the list give me knowledgeable recommendations about: (1) Key recent papers (2) Published algorithms (3) Code in the public domain or available as shareware I will summarise the results for the list. Thank you in advance, Sincerely yours, Toly -- ______________________________________________________________________ Anatoli O. Krassavine kras@nmr1.ioc.ac.ru From gandalf7@nwlink.com Mon Mar 3 20:26:55 1997 Received: from montana.nwlink.com for gandalf7@nwlink.com by www.ccl.net (8.8.3/950822.1) id TAA22873; Mon, 3 Mar 1997 19:42:12 -0500 (EST) Received: from gandalf7 (ip018.asc1.nwlink.com [206.129.227.18]) by montana.nwlink.com (8.8.5/8.7.3) with ESMTP id QAA08773 for ; Mon, 3 Mar 1997 16:42:10 -0800 (PST) Message-Id: <199703040042.QAA08773@montana.nwlink.com> From: "gandalf7" To: "CCL" Subject: CCL: Experimental reference values Date: Mon, 3 Mar 1997 16:44:57 -0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear CCLers: I am an undergrad, teaching myself how to do ab initio chemistry, so please forgive my ignorance. How do I find the "true" experimental values so I can compare them to my calculated values? Is there a reference with experimentally determined energies for the ground and excited states of simple diatomics like N2 and O2? More generally, is there a procedure I can follow for find out such things in the future? Bowing humbly before you, Lawrence Watts watts@evergreen.edu