From ccl@www.ccl.net Fri Dec 20 01:10:50 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id AAA14590; Fri, 20 Dec 1996 00:34:01 -0500 (EST) Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by bedrock.ccl.net (8.8.3/950822.1) id AAA24427; Fri, 20 Dec 1996 00:33:58 -0500 (EST) Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.8.3/8.8.0) with SMTP id NAA18214 for ; Fri, 20 Dec 1996 13:33:52 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA06113; Fri, 20 Dec 1996 15:57:17 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9612200533.AA02639@pack.crystal.uwa.edu.au> Subject: Thank you for replies! To: CHEMISTRY@ccl.net Date: Fri, 20 Dec 96 13:33:41 WST Mailer: Elm [revision: 70.85] Dear Netters, Thanks you very much for your replies to my question regarding the space group of Ca(H2PO4)2.H2O, for those you are interested the space group is : P1. Thanks and Merry Christmas to All. magda From ccl@www.ccl.net Fri Dec 20 08:10:54 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA19926; Fri, 20 Dec 1996 08:02:52 -0500 (EST) Received: from chemistry.leeds.ac.uk for darrena@chem.leeds.ac.uk by bedrock.ccl.net (8.8.3/950822.1) id IAA27272; Fri, 20 Dec 1996 08:02:49 -0500 (EST) Received: from [129.11.12.108] (chmmac30.leeds.ac.uk [129.11.12.108]) by chemistry.leeds.ac.uk (8.6.10/8.6.11) with ESMTP id LAA28427 for ; Fri, 20 Dec 1996 11:34:28 GMT Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 20 Dec 1996 11:33:39 +0000 To: chemistry@ccl.net From: Darren Andrews Subject: GAMESS $VEC files Dear CCL, I am trying to get MOREAD to work in GAMESS US. The manual says precious little about it, but basically a $VEC file needs to be punched. When I run the job, all the temporary files are erased from the scratch space. The only other files are .dat and the output from the job, neither of which seem to have anything to do qith $VEC or MOREAD. Which output files do I need and how do I use them? Cheers. Darren Andrews. University of Leeds, School of Chemistry, Leeds. LS2 9JT. England. Darren.Andrews@man.ac.uk Tel: 0113 233 6549. Fax: 0113 233 6565. From nkhaledi@attila.stevens-tech.edu Fri Dec 20 15:10:56 1996 Received: from attila.stevens-tech.edu for nkhaledi@attila.stevens-tech.edu by www.ccl.net (8.8.3/950822.1) id OAA21943; Fri, 20 Dec 1996 14:51:50 -0500 (EST) Received: from localhost (nkhaledi@localhost) by attila.stevens-tech.edu (8.8.3/8.8.3) with SMTP id OAA05250; Fri, 20 Dec 1996 14:50:46 -0500 (EST) Date: Fri, 20 Dec 1996 14:50:46 -0500 (EST) From: Nilofar Khaledi To: "Dr. Jose Santiago Duca (h)" cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:G:Opt(EF) and Freq in G94 In-Reply-To: <3295A379.2F1C@zeus.uncor.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII can you plaese advise how i can unsubscribe from the list? thank you and sincerely. On Fri, 22 Nov 1996, Dr. Jose Santiago Duca (h) wrote: > Dear CCL'ers: > > I got a problem with Gaussian 94 trying to locate a stationary point, > and I would like to know how to solve it. > I run twice an optimization with > (a) the Opt(EF) option > (b) the usual Opt option > Since both of them gave slightly different geometrical results, I run a > freq calculation, based on the corresponding .chk files. > My surprise was to find that when I used 'Opt(EF) Freq' for the > pre-optimized (a) stationary point, the method didn't find a stationary > point at first!! > The first EF minimum search looked like > > ... > ITEM VALUE THRESHOLD CONVERGED? > MAXIMUM FORCE 0.301043 0.000450 NO > RMS FORCE 0.107132 0.000300 NO > MAXIMUM DISPLACEMENT 0.096106 0.001800 NO > RMS DISPLACEMENT 0.046961 0.001200 NO > PREDICTED CHANGE IN ENERGY -0.007397 > > EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF > > This means that the optimization will be carried out again!! > What is supposed I have to do on the subject to avoid such a waste of > cpu time? > Am I doing something wrong? > > Helpful comments are welcome, > thanks a priori, > > Jose > > -- > Dr. Jose Santiago Duca (h) > > e-mail: jose@zeus.uncor.edu > URL: http://zeus.uncor.edu/jsd/jsd.htm > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: jose@zeus.uncor.edu > -- Original Sender From: Address: jose@zeus.uncor.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > rom chemistry-request@www.ccl.net Sat Nov 23 13:28:55 1996 > >From guest Sat Nov 23 13:28:55 1996 > Return-Path: > Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by attila.stevens-tech.edu (8.8.3/8.8.3) with ESMTP id NAA09916 for ; Sat, 23 Nov 1996 13:28:54 -0500 (EST) > Received: for chemistry-request@www.ccl.net > by www.ccl.net (8.8.3/950822.1) id WAA28468; Fri, 22 Nov 1996 22:12:00 -0500 (EST) > X-Authentication-Warning: www.ccl.net: ccl set sender to chemistry-request@www.ccl.net using -f > Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu > by www.ccl.net (8.8.2/950822.1) id OAA17924; Thu, 21 Nov 1996 14:31:27 -0500 (EST) > Received: (from gmercier@localhost) by mail.med.upenn.edu (8.6.12/8.6.12) id OAA12943 for CHEMISTRY@www.ccl.net; Thu, 21 Nov 1996 14:30:58 -0500 > From: "Gustavo A. Mercier Jr" > Message-Id: <199611211930.OAA12943@mail.med.upenn.edu> > Subject: CCL:Summary Linux/OpenGL/Motif > To: CHEMISTRY@www.ccl.net > Date: Thu, 21 Nov 1996 14:30:58 -0500 (EST) > Sender: chemistry-request@www.ccl.net > Errors-To: ccl@ccl.net > Precedence: bulk > > > > Hi, CCL'ers! > > Below is the summary to my query on OpenGl and Motif librariFrom jj@iranian.com Fri Dec 6 22:08:36 1996 > >From guest Fri Dec 6 22:08:36 1996 > Return-Path: > Received: from spain.it.earthlink.net (spain-c.it.earthlink.net [204.119.177.66]) by attila.stevens-tech.edu (8.8.3/8.8.3) with ESMTP id WAA25694 for ; Fri, 6 Dec 1996 22:08:35 -0500 (EST) > Received: from [153.34.136.244] (Cust116.Max3.Santa-Clara.CA.MS.UU.NET [153.34.136.244]) by spain.it.earthlink.net (8.7.5/8.7.3) with SMTP id PAA11150; Fri, 6 Dec 1996 15:54:59 -0800 (PST) > Message-Id: > Mime-Version: 1.0 > Content-Type: text/plain; charset="us-ascii" > Date: Fri, 6 Dec 1996 17:12:56 -0400 > To: (Recipient list suppressed) > From: jj@iranian.com (Jahanshah Javid) > Subject: Names > > > > > T H E I R A N I A N b u l l e t i n > Friday Dec. 6, 1996 > > List of Iranian names > > > > From: Mehran Azhar > > In response to Mariam Salari's question about finding Iranian names, yes, > there is a list of Iranian names on the Internet located at Tehran > Stanford: > > ftp://tehran.stanford.edu/Iran_Lib/Iranian_names > > Use either a browser (Netscape, MS Explorer, etc.) or ftp via a Unix > account to get the list. > > Keep in mind that the list is almost two years old and some Arabic names > are listed as Persian and many names have been left out. If you need more > info, you may need to contact Maryam Kutchemeshgi who > made the list. > > Mehran Azhar > > > ---------- > BY THE WAY > ---------- > > -- From Freya Stark's "Valleys of Assassins": > > "If I were asked to enumerate the pleasures of travel, this would be one of > the greatest among them -- that so often and so unexpectedly you meet the > best in human nature, and seeing it so by surprise and often with a most > improbable background, you come, with a sense of pleasant thankfulness, to > realize how widely scattered in the world are goodness and courtesy and the > love of immaterial things, fair blossoms found in every climate, on every > soil." > > http://www.iranian.com/Dec96/Travelers/KalarDasht/KalarDasht.html > > > > > ---------------------------------------------------------------------- > Ask for the weekly edition of this bulletin or unsubscribe at any time > ---------------------------------------------------------------------- > > _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > EVOLVING PERCEPTIONS > presents > > 2nd Annual Iranian-American Art Exhibition > (September 1997) > > Deadline for art submissions: Feb. 1, 1997 > > For more information contact Maryam Ovissi: movissi@bu.edu > > _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > >