From ipcakc@vigyan.iisc.ernet.in Sat May 28 01:41:49 1994 Received: from relay1.UU.NET for ipcakc@vigyan.iisc.ernet.in by www.ccl.net (8.6.4/930601.1506) id BAA18626; Sat, 28 May 1994 01:41:26 -0400 From: Received: from iisc.ernet.in (via iisc.iisc.ernet.in) by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwruk19517; Sat, 28 May 94 01:41:21 -0400 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA11935; Sat, 28 May 94 11:04:26 EDT Received: by vigyan.iisc.ernet.in (smail2.3) id AA09366; 28 May 94 10:50:17 EST (Sat) To: CHEMISTRY@ccl.net Subject: sigma and pi bond order Date: 28 May 94 10:50:17 EST (Sat) Message-Id: <9405281050.AA09366@vigyan.iisc.ernet.in> How to calculate the sigma and pi bond order form the density matrix of a semi-empirical or ab inition run, e.g for ethylene? Debasis ipcakc@ipc.iisc.ernet.in From AZHARI@FRCU.EUN.EG Sat May 28 01:52:09 1994 Received: from FRCU.EUN.EG for AZHARI@FRCU.EUN.EG by www.ccl.net (8.6.4/930601.1506) id BAA18618; Sat, 28 May 1994 01:39:27 -0400 From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01HCV7CT7EEO000OE5@FRCU.EUN.EG>; Sat, 28 May 1994 08:39:25 O Date: Sat, 28 May 1994 08:39:25 +0000 (O) Subject: makefile...summary To: chemistry@ccl.net Message-id: <01HCV7CT7XPE000OE5@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 Dear CCL: Thanks to all the replies I got concerning the makefile problem. The cause of the error can be summarized in the following: 1) At the end of each line "\" should not be followed by spaces 2) In front of the $(runf77) $(fflags) -o dft .... line, there should be a Tab in front of it. 3) also, probably I wrote for somefiles xx.0 and it should be xx.o. Thank you very much for all the replies. Adel El-Azhary From h.rzepa@ic.ac.uk Sat May 28 05:41:55 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id FAA20657; Sat, 28 May 1994 05:37:13 -0400 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <16906-0@punch.ic.ac.uk>; Sat, 28 May 1994 10:36:24 +0100 Received: from anxa04 by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA04797; Sat, 28 May 94 10:36:35 +0100 Message-Id: <9405280936.AA04797@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@129.31.80.14 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 28 May 1994 09:45:08 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: CCL:Real-Time Conference Sorry to join this late, but I was at www94. I will be posting a full report of this conference to osc over the weekend. The official announcment of the second www conference (Mosaic and WWW) in Oct 17-20 (?) has also been made. As for www94, the consensus was that we all needed to meet in person for precisely the feedback. The most successful aspect were the workshops with round table discussions. Of course this format may not be needed for a purely chemical discussion! Perhaps the model of the chemistry www94 workshop could be used. About 8 people contributed papers, but did not actually attend. The discusion amongst the physically present participants revolved around issues raised in part by these papers. Again, I will summarise for osc (as noted above) I am also trying to get a "Multicast" videoconference between the UK and the States going. To do this, you need to have the MBone at your institute. How many users have this? We hope to arrange a "prototype" conference before the fall. If this works, we could try a larger scale experiment? Dr Henry Rzepa, Dept. Chemistry, Imperial College, London, SW7 2AY. Tel: +44 71 225 8339. Fax: +44 71 589 3869. E-mail: rzepa@ic.ac.uk http://www.ch.ic.ac.uk/rzepa.html. Sent via MacPPP/MacTCP using Eudora 2.02. From h.rzepa@ic.ac.uk Sat May 28 10:41:55 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id KAA21273; Sat, 28 May 1994 10:08:15 -0400 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <18300-0@punch.ic.ac.uk>; Sat, 28 May 1994 15:07:38 +0100 Received: from anxa04 by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA24555; Sat, 28 May 94 15:07:49 +0100 Message-Id: <9405281407.AA24555@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@129.31.80.14 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 28 May 1994 14:16:25 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: www94: A personal Report I have written a report of my visit to this conference, including those aspects of interest to chemists. Currently, it is archived as http://www.ch.ic.ac.uk/talks/www94_report.html As it is about 3 pages in length, I have not included it here Dr Henry Rzepa, Dept. Chemistry, Imperial College, London, SW7 2AY. Tel: +44 71 225 8339. Fax: +44 71 589 3869. E-mail: rzepa@ic.ac.uk http://www.ch.ic.ac.uk/rzepa.html. Sent via MacPPP/MacTCP using Eudora 2.02. From mmcallis@alchemy.chem.utoronto.ca Sat May 28 17:42:00 1994 Received: from alchemy.chem.utoronto.ca for mmcallis@alchemy.chem.utoronto.ca by www.ccl.net (8.6.4/930601.1506) id RAA22631; Sat, 28 May 1994 17:09:17 -0400 Received: from localhost (mmcallis@localhost) by alchemy.chem.utoronto.ca (8.6.4/8.6.4) id RAA01374; Sat, 28 May 1994 17:08:41 -0400 Date: Sat, 28 May 1994 17:08:41 -0400 From: Mike McAllister Message-Id: <199405282108.RAA01374@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: help with G92 dipole moments Cc: mmcallis@alchemy.chem.utoronto.ca Hello everyone, I have a rather simple question, and i hope the answer(s) are equally simple! #1. Concerning G92 outputs, i understand that the 'Dipole Moments' that are listed at the end of a run are refering to the 'Standard Orientation'. That is, the total dipole moment is independent of the orientation, but the components (i.e. X, Y, Z) are necessarily dependent on the orientation, correct?? Furthermore, since the standard orientation employed by gaussian is arbitrary, as far as i know, then the components of the dipole moment are equally arbitrary are they not??? Obviously the choice of orientation does not affect the total dipole, thus this is not an arbitrary value. So, basically the question is, if one has a series of similar compounds and wished to study the dipole moment in terms of the components along X, Y , and Z, how does one ensure that the same standard orientation is used for ALL compounds?? I have already tried this and what happens is that even though all the Z-matrices have the same orientations, the standard orientations come out randomly skewed, that is sometimes the molecules are placed in the X-Y plane, sometimes in the X-Z, sometimes in the Y-Z, sometimes oriented along Z, sometimes, Y , etc...... This makes analysis of the component dipoles meaningless. Is there a way to force G92 to calculate dipoles components based on the Z-matrix orientations instead of the standard orientation?? #2. In the compressed summary (archive) that is printed for each G92 job it lists the 'Dipole' values, in three components, presumably X, Y, and Z. What do these values represent, what is their relationship to the dipole moment? Are these values dependent on the choice of standard orientation as well?? I hope this request makes at least some sense. I would appreciate any suggestions from the many Gaussian experts out there. Thank you, Mike McAllister, U. of Toronto.