From shenkin@still3.chem.columbia.edu Thu May 22 01:43:59 1997 Received: from mailrelay1.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.8.3/950822.1) id AAA10064; Thu, 22 May 1997 00:53:28 -0400 (EDT) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailrelay1.cc.columbia.edu (8.8.5/8.8.5) with SMTP id AAA24335 for <@smtp.columbia.edu:CHEMISTRY@www.ccl.net>; Thu, 22 May 1997 00:53:29 -0400 (EDT) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id AAA23959; Thu, 22 May 1997 00:53:28 -0400 Date: Thu, 22 May 1997 00:53:28 -0400 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <199705220453.AAA23959@still3.chem.columbia.edu> To: CHEMISTRY@www.ccl.net Subject: RTFM? What FM? was: Re: CCL:G:Conv=N command in G94 References: Jaime Martell (jmartell@uoguelph.ca) wrote: > From: "Fredrick C. Hagemeister" > > On Wed, 21 May 1997, Chia-Ning Yang wrote: > > > I happen to forget where to put the command Conver=N in > > > g94 input file. Can somebody answer me this? > > Wherever the G94 manual tells you to put it. My apology if you don't > > have a manual, but doesn't Gaussian still supply them with every purchase? > > It just seems to me that a large portion of the questions asked here > > could better be answered by searching in manuals... > I think I understand both sides. On one hand, yes, I believe that > people should first try to find an answer through traditional methods > (manuals/docs and tech. support). ... > However, some legitimate Gaussian users may not have > documentation available. ... > > I suggest to Chia-Ning Yang to check out www.gaussian.com. It has a > more complete version of the docs than the manual they send out! ... This little exchange reminds me that the printed manual seems to be going the way of the . Many computer products (hardware and software) are now being shipped without printed manuals. Often, printable manuals are supplied on a CD/ROM, but sometimes even this isn't done -- there is only on-line help, and maybe some HTML pages at a distant site. What do people think of this? We still supply printed manuals with MacroModel, but they're very expensive to print and to ship. We also (in version 6.0) supply PostScript and HTML copies of the manuals on the distribution tape, and the HTML version is also on line at our WWW site. There is also separate on-line help from the GUI. What if we were to eliminate the hard copy? Opinions, anyone? (If you're a MacroModel user, your vote counts double. :-) ) Seriously, though, I'd like to know what people think about this trend in general. Is on-line documentation enough? Is HTML enough? Do we need printable documentation (with page numbers, table of contents, index, and nice page layout)? If we do, should folks like us supply hard copy, or just let people print their own from a supplied PostScript version? By the way, sometimes people say, "Well, you could supply hard copy as an extra-cost option." It turns out that this is rather hard to do. It's hard to estimate demand, so either you print small press runs, which makes things very expensive, or you print large press runs but charge enough to cover your costs if you only sell half of them, which also makes things very expensive. And the extra variability in the orders adds to the time spent tracking and filling them, as well as fixing the inevitable errors that will be made. -P. **** "Deep Blue can't triumph in the game of life" (NY Times, 5/13/97) **** * Peter S. Shenkin; Chemistry, Columbia U.; 3000 Broadway, Mail Code 3153 * ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** *MacroModel WWW page: http://www.columbia.edu/cu/chemistry/mmod/mmod.html * From chmwmw@leonis.nus.sg Thu May 22 02:43:55 1997 Received: from sable.nus.sg for chmwmw@leonis.nus.sg by www.ccl.net (8.8.3/950822.1) id BAA10188; Thu, 22 May 1997 01:51:53 -0400 (EDT) Received: from leonis.nus.sg (root@leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.8.4/8.6.9) with ESMTP id NAA16394 for ; Thu, 22 May 1997 13:51:16 +0800 (SST) Received: from [137.132.32.74] ([137.132.32.74]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with ESMTP id NAA18735 for ; Thu, 22 May 1997 13:51:14 +0800 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 22 May 1997 13:52:53 +0800 To: chemistry@www.ccl.net From: Richard Wong Subject: DEC Alphastation 500 Dear Netter, I am considering purchasing DEC Alphastation 500 machines for quantum mechanical calculations (Gaussian, Spartan, etc). I wonder anyone who has experienced on those workstations could comment on their performance, reliablility and software support. Thanks in advance. Cheers! Richard From sukumar@pcgate.thch.uni-bonn.de Thu May 22 06:43:57 1997 Received: from IBM.rhrz.uni-bonn.de for sukumar@pcgate.thch.uni-bonn.de by www.ccl.net (8.8.3/950822.1) id GAA11436; Thu, 22 May 1997 06:22:19 -0400 (EDT) Received: from pcgate.thch.uni-bonn.de by IBM.rhrz.uni-bonn.de (IBM VM SMTP V2R2) with TCP; Thu, 22 May 97 12:22:08 MEZ Received: by pcgate.thch.uni-bonn.de (AIX 3.2/UCB 5.64/4.03) id AA49074; Thu, 22 May 1997 12:19:30 +0200 Date: Thu, 22 May 1997 12:19:30 +0200 From: sukumar@pcgate.thch.uni-bonn.de (N. Sukumar) Message-Id: <9705221019.AA49074@pcgate.thch.uni-bonn.de> To: shenkin@still3.chem.columbia.edu Subject: Re: CCL:G:RTFM? What FM? was: Conv=N command in G94 Cc: CHEMISTRY@www.ccl.net Speaking in general (I'm not a MacroModel user) I have little use for a shelf-full of manuals, which is more intimidating than convenient. Also many labs don't have space for such things. On-line SEARCHABLE manuals are definitely superior, supplementing a CONCISE printed Primer or Users' Guide. But the speed of access of the on-line documentation is an important factor. Just my personal opinions. Dr.N.Dukumar Institut fuer theoretische Chemie der Universitaet Bonn From jan.hrusak@jh-inst.cas.cz Thu May 22 06:59:10 1997 Received: from fikus.jh-inst.cas.cz for jan.hrusak@jh-inst.cas.cz by www.ccl.net (8.8.3/950822.1) id FAA11191; Thu, 22 May 1997 05:49:45 -0400 (EDT) Received: from tracy.jh-inst.cas.cz (tracy.jh-inst.cas.cz [147.231.29.251]) by fikus.jh-inst.cas.cz (8.7.6/8.7.3) with ESMTP id LAA07604; Thu, 22 May 1997 11:49:13 +0200 Received: from TRACY/SpoolDir by tracy.jh-inst.cas.cz (Mercury 1.31); 22 May 97 11:49:29 +0200 Received: from SpoolDir by TRACY (Mercury 1.31); 22 May 97 11:49:06 +0200 Received: from pc8242.jh-inst.cas.cz by tracy.jh-inst.cas.cz (Mercury 1.31); 22 May 97 11:48:58 +0200 Received: by pc8242.jh-inst.cas.cz with Microsoft Mail id <01BC66A6.1B99CD80@pc8242.jh-inst.cas.cz>; Thu, 22 May 1997 11:48:47 +-200 Message-ID: <01BC66A6.1B99CD80@pc8242.jh-inst.cas.cz> From: Jan Hrusak To: "'CHEMISTRY@www.ccl.net'" , "'Pablo Vitoria Garcia'" Subject: RE: G:Coupled Cluster calculations (CCD,CCSD) in G94 Date: Thu, 22 May 1997 11:48:46 +-200 Return-Receipt-To: MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Pablo, You may have also a look to our recent paper on the comparisons of all the CC based methods (CCD, CCSD, CCSD(T), BD, BD(T), QCISD, QCISD(T)) in J. Chem. Phys. 1997, 106, 7185. In general the Gaussian allows you to do numerical gradient calculations just using the opt command. The number of iterations can be increased by typing the IOP(9/6=xxxx) option. Jan Hrusak ---------- Hi, In a recent paper (J. Chem. Phys. 1997, 106(15), 6430) CCSD(T) is found to be a very reliable model to calculate accurate molecular structures, even better than MP4 or CISD, for molecules containing first-row atoms. When I tried to optimize a molecule at the CCSD(T) level, I found out that G94 cannot do that, since there are no analytical gradients available for that method. Instead I tried CCD, although I guess it's not so accurate as CCSD. But the wavefunction didn't converge after 50 iterations. So there go my questions: 1. Is there any way (perhaps a non-standard route) to perform an optimization at the CCSD level with the available numerical gradient? 2. The convergence criterion at the beginning of the CCD calculation: Iterations= 50 Convergence= 0.100D-07 what does it refere to? Can I lower it without affecting too much the reliability of the calculations? Thanks a lot for your help Pablo From bruno@antas.agraria.uniss.it Thu May 22 09:44:00 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id JAA12753; Thu, 22 May 1997 09:36:59 -0400 (EDT) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA031468080; Thu, 22 May 1997 15:34:40 +0200 Date: Thu, 22 May 1997 15:35:11 +0100 (NFT) From: "Dr. Bruno Manunza" To: CHEMISTRY@www.ccl.net Subject: TMMeC Italian Mirror In-Reply-To: <3.0.1.32.19970514072205.009a4678@pop.dasgroup.com> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The italian mirror of TMMeC (The Molecular Modeling electronic Conference) is now working at http://antas.agraria.uniss.it/tmmec Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From gl19@cornell.edu Thu May 22 09:53:12 1997 Received: from ionic.chem.cornell.edu for gl19@cornell.edu by www.ccl.net (8.8.3/950822.1) id IAA12243; Thu, 22 May 1997 08:46:18 -0400 (EDT) Received: from ionic.chem.cornell.edu (LOCALHOST [127.0.0.1]) by ionic.chem.cornell.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id IAA11279 for ; Thu, 22 May 1997 08:43:45 -0400 Sender: landrum@cornell.edu Message-ID: <33843F80.6102@cornell.edu> Date: Thu, 22 May 1997 08:43:44 -0400 From: greg Landrum Organization: Cornell University, Dept. of Chemistry X-Mailer: Mozilla 2.01S (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Re: CCL:G:RTFM? What FM? was: Conv=N command in G94 References: <199705220453.AAA23959@still3.chem.columbia.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Peter Shenkin wrote: > > What do people think of this? We still supply printed manuals with > MacroModel, but they're very expensive to print and to ship. We > also (in version 6.0) supply PostScript and HTML copies of the manuals > on the distribution tape, and the HTML version is also on line at our > WWW site. There is also separate on-line help from the GUI. > > What if we were to eliminate the hard copy? Opinions, anyone? (If > you're a MacroModel user, your vote counts double. :-) ) > > Seriously, though, I'd like to know what people think about this > trend in general. Is on-line documentation enough? Is HTML > enough? Do we need printable documentation (with page numbers, > table of contents, index, and nice page layout)? If we do, should > folks like us supply hard copy, or just let people print their > own from a supplied PostScript version? > From my perspective as a user/programmer, I like online docs provided they come in some format which is actually useful. This excludes formats like: -Word processor files -Raw LaTeX/TeX -either of the above formats translated mechanically into HTML -PDF (which is just a complete lose) Nicely arranged and formatted HTML would be just fine, particularly if it is really searchable (then you don't need to worry abou the index). A great combination would be a well structured HTML document combined with glimpse to allow searches of all the files. This has the added advantage of making index preparation one hell of a lot easier. This is a fascinating area where the technology is still advancing fairly quickly. Automatically produced HTML just doesn't cut it except for things like a reference manual. I have the manual for my eHT package online, translated into HTML by latex2html, http://overlap.chem.cornell.edu:8080/~landrum/bind_manual/bind_manual.html but I don't consider it a substitute for the printed manual. It's only really useful to look stuff up quickly without having to go rooting around to find the printed version. Of course, since YAeHMOP is free software, I just provide the ps file (and latex sources) for the manual. There's no question of me providing a hard copy. As an aside, it's not going to make a huge difference in the end, the fact of the matter is that many/most people aren't going to read the manual regardless of which format it's in. -greg -------- greg Landrum (GL19@cornell.edu) Graduate Student, Cornell Chemistry WWW: http://overlap.chem.cornell.edu:8080/~landrum YAeHMOP home page: http://overlap.chem.cornell.edu:8080/~landrum/yaehmop.html From Jeffrey.Nauss@UC.Edu Thu May 22 10:44:06 1997 Received: from blues.fd1.uc.edu for Jeffrey.Nauss@UC.Edu by www.ccl.net (8.8.3/950822.1) id KAA13532; Thu, 22 May 1997 10:03:03 -0400 (EDT) Received: from beryllium.crs.uc.edu by UCBEH.SAN.UC.EDU (PMDF V5.0-7 #15949) id <01IJ5ZVEAC96HMAL2N@UCBEH.SAN.UC.EDU>; Thu, 22 May 1997 10:01:34 -0500 (EST) Received: by beryllium.crs.uc.edu (950413.SGI.8.6.12/940406.SGI.AUTO) id KAA04320; Thu, 22 May 1997 10:02:25 -0400 Date: Thu, 22 May 1997 10:02:25 -0400 From: Jeffrey.Nauss@UC.Edu (Jeffrey L. Nauss) Subject: Re: CCL:G:RTFM? What FM? was: Conv=N command in G94 In-reply-to: shenkin@still3.chem.columbia.edu (Peter Shenkin) "CCL:G:RTFM? What FM? was: Conv=N command in G94" (May 22, 12:53am) To: chemistry@www.ccl.net, shenkin@still3.chem.columbia.edu (Peter Shenkin) Reply-to: Jeffrey.Nauss@UC.Edu Message-id: <9705221002.ZM4318@beryllium.crs.uc.edu> Organization: Dept. Chemistry, University of Cincinnati MIME-version: 1.0 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Zm-Priority: Low References: <199705220453.AAA23959@still3.chem.columbia.edu> On May 22, 12:53am, Peter Shenkin wrote: > This little exchange reminds me that the printed manual seems to > be going the way of the . Indeed. My favorite is a certain large computer company that has all of their manuals on-line (except for a couple very simple "how-to-set-up" type manuals). My questions is what does a user do when the computer won't boot up? ;-) > Many computer products (hardware and software) are now being shipped > without printed manuals. Often, printable manuals are supplied on > a CD/ROM, but sometimes even this isn't done -- there is only on-line > help, and maybe some HTML pages at a distant site. > What do people think of this? I am rather ambivalent on this issue. The format of the documentation is less important than the content. Whatever documentation is provided should be clear and unambiguous yet detailed enough to help beginners and experts. This is the ideal, to be sure, but something to aim for. > What if we were to eliminate the hard copy? As long as the documentation was available somewhere else, I see no major problem. I would say that, at a minimum, an HTML version on-line to be installed locally as well as a Postscript version should be provided. For the Postscript version, yes it should be printable "with page numbers, table of contents, index, and nice page layout." Make it as easy to use and read as possible. The same goes for the HTML version. It should be well organized with hypertext links from a Table of Contents and from within the document to other relevant links. GUI documentation from within the program may be nice but it is often not acceptable for in-depth reading. For example, often times, starting the GUI prevents the user from using the main program. Thus the user must close the GUI to implement what they just read. If an error occurs they must open the GUI again. With an HTML document opened outside of the program or with a locally produced hard copy, the user can follow along in the manual performing the described tasks. Another huge advantage of including the Postscript version of a manual is that additional copies can be produced locally as needed. Every user could have their own copy if they are willing to pay for the copying. HTML and Postscript versions of the documentation are, as I said IMHO, the minimum documentation that should be provided. These formats are ones that I believe the majority of people can use. Other forms of documentation such as nroff or RTF files could be included but not by themselves as they are less commonly used. However, as I said at the beginning, regardless of what format is used, the content is of paramount importance rather than the format. Unfortunately, as I heard Peter Kollman say once, grant agencies pay for the science not the user interface. I would include documentation in that statement as well. -- Jeffrey L. Nauss, PhD Telephone: 513-556-0148 Dir. Molec. Model. Serv. Fax: 513-556-9239 Department of Chemistry e-mail: Jeffrey.Nauss@UC.Edu University of Cincinnati URL http://www.che.uc.edu/~nauss From ramon@ce.ifisicam.unam.mx Thu May 22 11:44:08 1997 Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by www.ccl.net (8.8.3/950822.1) id LAA14285; Thu, 22 May 1997 11:37:54 -0400 (EDT) Message-Id: <199705221537.LAA14285@www.ccl.net> Received: by ce.ifisicam.unam.mx (1.38.193.3/16.2) id AA15070; Thu, 22 May 97 10:37:57 -0500 From: Ramon Garduno Subject: PSSHOW To: CHEMISTRY@www.ccl.net (CCL POST MSG) Date: Thu, 22 May 97 10:37:57 CDT Mailer: Elm [revision: 70.85] Dear CCLers, Sorry to bother you again, but now I need to know where I can find information about PSSHOW, a graphical display program by E. Swanson. As usual sent all hints directly to me. Much obliged, -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (5)6227749 ; (73)291749 Apdo. Postal 48-3 | (73)111611 & 175388 62251 Cuernavaca, Morelos | FAX: (5)6227775 MEXICO | (73)173077 ___________________________________ EOF _____________________________________ From gmercier@mail.med.upenn.edu Thu May 22 12:04:25 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id KAA13890; Thu, 22 May 1997 10:53:52 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id KAA04121; Thu, 22 May 1997 10:53:48 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199705221453.KAA04121@mail.med.upenn.edu> Subject: Re: Manuals To: sukumar@pcgate.thch.uni-bonn.de (N. Sukumar) Date: Thu, 22 May 1997 10:53:47 -0400 (EDT) Cc: CHEMISTRY@www.ccl.net In-Reply-To: <9705221019.AA49074@pcgate.thch.uni-bonn.de> from "N. Sukumar" at May 22, 97 12:19:30 pm X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! My 0.02 worth of opinion on "manuals"... On line manuals are a great help once you know the software package, and are looking for answers to specific questions. I find that the old fashion manual is still necessary, particularly a tutorial one. It is wasteful to sit in a computer terminal or to use net bandwith to learn a new software package, normally a slow process best initiated off line. Many individuals *don't* want to read manuals. They prefer to jump in, do things, and then ask those of us who *do* read the manuals. As you may imagine, RTFM is part of my vocabulary, particularly with individuals who are expected to become major users of an application. It must be emphasized that network connections vary among places. I normally work in a academic/medical school/hospital environment concerned with security. Firewalls are a reality for me with their necessary restrictions. Moreover, net overload is an unfortunate reality, too. Not all of us work with a PC/Mac/terminal on our desk, but instead share limited resources with others. If software manufacturers want to reduce cost, then provide a CD-ROM or diskette REFERENCE, but I still believe that the most efficient way for the end user is to use an off line USERS MANUALS and TUTORIALS. Web sites are a nice addition, but don't subsititute for the above. Finally, cluttering hardrives with online help is another "No. No." This is a common practice by Microsoft and SGI that is really annoying. They save on manuals, but I spend on a bigger harddrive. ;-) (Does the savings really reach the consumer?) Bye! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From elewars@alchemy.chem.utoronto.ca Thu May 22 12:44:02 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id MAA14554; Thu, 22 May 1997 12:11:52 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id MAA15653 for chemistry@www.ccl.net; Thu, 22 May 1997 12:11:52 -0400 (EDT) Date: Thu, 22 May 1997 12:11:52 -0400 (EDT) From: "E. Lewars" Message-Id: <199705221611.MAA15653@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: MANUALS--A SOLUTION 1997 May 22 Hello, Regarding the recent discussion as to whether software suppliers should provide manuals for their programs: I gather that the only question is whether the manual should be a conventional printed one or whether it should be in the program itself ("Help" in a popup menu) andor available from the company's website. I suggest that when you buy the program you should be asked if you want the supplier to print out for you (for a price I guess) the manual. This way he doesn't have to have a stack on hand, and those who for whatever reason want hard copy but prefer not to effect themselves the electrons ---> ink metamorphosis should be satisfied. Until the day that the web or the workstation can be accessed by a magazine-sized, wireless reader that works anywhere I will prefer the oldfashioned substitute for that electronic miracle: a book. E. Lewars From cburkhart@goodyear.com Thu May 22 12:59:37 1997 Received: from goodyear.com for cburkhart@goodyear.com by www.ccl.net (8.8.3/950822.1) id MAA14724; Thu, 22 May 1997 12:37:35 -0400 (EDT) Received: from rdsrv2 by goodyear.com (SMI-8.6/SMI-4.1) id MAA04942; Thu, 22 May 1997 12:37:33 -0400 Received: from rds2721 by rdsrv2 (4.1/SMI-4.1) id AA28734; Thu, 22 May 97 12:37:32 EDT Sender: burkhart@goodyear.com Message-Id: <338475D0.41C6@goodyear.com> Date: Thu, 22 May 1997 12:35:28 -0400 From: Craig Burkhart Organization: Goodyear Research X-Mailer: Mozilla 2.02S (X11; I; IRIX64 6.2 IP28) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: CCL as a "Gaussian" Hotline Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, My following commentary has to do with the Pandora's box that has been opened in recent exchanges about how the CCL has (essentially) become a de facto hotline for Gaussian questions. I have been privately bothered/worried about this for some time. I have been a user of the CCL for a few years now, and I'm sure that you'll agree over this time period that the noise factor-- which I believe to be largely due to Gaussian problem setup-- has increased many-fold. In my mind, the CCL is being used by various classes of Gaussian users as a replacement for what should rightfully be part of Gaussian, Inc's commercial services. For no other commercial program package do I see the CCL being used in this way--or at least at the unprecedented levels that Gaussian queries occur. Not Biosym and MSI products, not CHARMM, not AMBER, not Macromodel, not (place your favorite program/vendor here)... You do not even see this kind of traffic for a public domain code such as GAMESS--largely due, I believe to the emergence of a GAMESS Users mail-exploder. I have the following non-rigorous data to substantiate my claim (your results may vary...). I recently looked at my Trash folder, which contains e-mail msgs discarded from about 8/96 of last year (about 2600 total). Of the CCL discards (which are about 75% of the total), about 30-40% of them (conservative, based on titles ONLY) are about people who want information about Gaussian use or operations. That comes out to 600-800 messages in about 3/4 of a year (or about 2-3 "G" requests per calendar day or 3-4 per workday). If one were to base a survey of software use solely on postings to the CCL, one would conclude that Gaussian, Inc is a $250MM business, dwarfing all other comers! We all know this is not the case. Now I realize that we should not be in the business of "filtering" the input of the CCL. I would find such actions distasteful as well. But there must be some common ground where the people who use Gaussian software AND the company must be made to realize that there is so much spillover to the CCL that it diminishes the value of the CCL to its supporters and users. And from a personal standpoint, it's getting to the point (as much as I hate to do so) where I must re-evaluate the usefulness of the CCL for my purposes unless something is done to rectify the situation. I'm sure that there are some in the audience which view this as a "flame" regarding Gaussian users and/or products. This is not my intention. I just feel that the current practices of this group have to change... Sincerely yours, Craig Burkhart cburkhart@goodyear.com From brian@bert.chem.wsu.edu Thu May 22 13:44:03 1997 Received: from cheetah.it.wsu.edu for brian@bert.chem.wsu.edu by www.ccl.net (8.8.3/950822.1) id NAA15025; Thu, 22 May 1997 13:01:21 -0400 (EDT) Received: from bert.chem.wsu.edu (bert.chem.wsu.edu [134.121.43.22]) by cheetah.it.wsu.edu (8.8.5/8.8.5) with SMTP id KAA13099; Thu, 22 May 1997 10:01:19 -0700 (PDT) Received: by bert.chem.wsu.edu (AIX 3.2/UCB 5.64/4.03) id AA17228; Thu, 22 May 1997 10:01:30 -0700 From: brian@bert.chem.wsu.edu (Brian W. Beck) Message-Id: <9705221701.AA17228@bert.chem.wsu.edu> Subject: Re: CCL:G:RTFM? What FM? was: Conv=N command in G94 To: shenkin@still3.chem.columbia.edu (Peter Shenkin) Date: Thu, 22 May 1997 10:01:30 -0700 (PDT) Cc: CHEMISTRY@www.ccl.net (Computational Chemistry List) In-Reply-To: <199705220453.AAA23959@still3.chem.columbia.edu> from "Peter Shenkin" at May 22, 97 00:53:28 am X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Peter Shenkin wrote: > > > This little exchange reminds me that the printed manual seems to > be going the way of the . > > Many computer products (hardware and software) are now being shipped > without printed manuals. Often, printable manuals are supplied on > a CD/ROM, but sometimes even this isn't done -- there is only on-line > help, and maybe some HTML pages at a distant site. > > What do people think of this? We still supply printed manuals with.... Though I am a high tech junkie, for me there's nothing to beat a printed manual when I'm reading on how to perform a particular operation. I appreciate (nay, love) the ability to search digital text for the instructions, but then I often pull out the manual, flop it down next to my terminal or in my lap at lunch and figure out the problem. As I see it, the problem doesn't really lie in the failings of the digital text though. The digital text is great and far easier to manipulate/search/etc. The drawback is in the presentation. I can't dog ear my terminal or slip it into my satchel, or permanently highlight a certain section, etc. (Yes, I know I could carry a notebook computer around and colorize text and put in bookmarks,etc but we all know that it isn't the same.) If I had a PDA that could display two pages simultaneously, but whose content actually resided on a small disk I plugged in to the size. One that you could write on with a stylus,etc,etc. (ie. a PDA that simulated a book) I don't think this is a problem that software vendors can solve (at least not for me without my sim-book), so I vote for both a digital and a paper copy of the manual. How much extra, say in terms of percentage of total cost, do you have to pay for a printed manual? -Brian -- ============================================================================= | .---------.| Brian W. Beck | E-mail Addresses: | |/\ | || Biochem/Biophysics | brian@bert.chem.wsu.edu | || \\ WSU || Washington St. Univ| brian_beck@wsu.edu | |\ - *|| 639 Fulmer | URL http://elmo.chem.wsu.edu/~brian | | | || Pullman, WA, USA | VOICE (509) 335-4083 | | \___________|| 99164-4660 | FAX (509) 335-9688 | ============================================================================= From hou@agouron.com Thu May 22 14:44:02 1997 Received: from tbone.agouron.com for hou@agouron.com by www.ccl.net (8.8.3/950822.1) id OAA15456; Thu, 22 May 1997 14:21:30 -0400 (EDT) Received: by tbone.agouron.com (951211.SGI.8.6.12.PATCH1042/951211.SGI) id LAA05653; Thu, 22 May 1997 11:14:30 -0700 Received: from relay(192.135.144.39) by tbone.agouron.com via smap (3.1) id xma005601; Thu, 22 May 97 11:14:10 -0700 Received: from horton by eggo via ESMTP (950215.SGI.8.6.10/951211.SGI) id LAA27605; Thu, 22 May 1997 11:14:09 -0700 Received: by horton (940816.SGI.8.6.9/951211.SGI) id LAA11899; Thu, 22 May 1997 11:21:15 -0700 From: "Xinjun Hou" Message-Id: <9705221121.ZM11897@horton.agouron.com> Date: Thu, 22 May 1997 11:21:14 -0700 In-Reply-To: shenkin@still3.chem.columbia.edu (Peter Shenkin) "CCL:G:RTFM? What FM? was: Conv=N command in G94" (May 22, 12:53am) References: <199705220453.AAA23959@still3.chem.columbia.edu> X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: shenkin@still3.chem.columbia.edu (Peter Shenkin) Subject: Re: printed manual Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On May 22, 12:53am, Peter Shenkin wrote: > Seriously, though, I'd like to know what people think about this > trend in general. Is on-line documentation enough? Is HTML > enough? Do we need printable documentation (with page numbers, > table of contents, index, and nice page layout)? If we do, should > folks like us supply hard copy, or just let people print their > own from a supplied PostScript version? It would depends how a user uses a program. For MacroModel/Batchmin, I think that a hardcopy manual as well as the html version are indispensable. Xinjun -- C Xinjun J. Hou (hou@agouron.com) Agouron Pharmaceuticals, Inc. C10110000110100101101110011010100111010101101110010010000110111101110101 From mitch@mdli.com Thu May 22 14:49:10 1997 Received: from mdli.com for mitch@mdli.com by www.ccl.net (8.8.3/950822.1) id NAA15342; Thu, 22 May 1997 13:57:22 -0400 (EDT) Received: from puffin.mdli.com ([191.254.19.10]) by mdlgate.mdli.com with ESMTP id <17563>; Thu, 22 May 1997 10:55:30 -0700 Received: from gimli.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id KAA26767; Thu, 22 May 1997 10:55:07 -0700 (PDT) Received: from harpoon.mdli.com by mdli.com (PMDF V5.1-5 #15780) with SMTP id <01IJ61TE01248WWB53@mdli.com>; Thu, 22 May 1997 10:57:13 PDT Date: Thu, 22 May 1997 10:54:27 -0700 From: Mitch Miller Subject: Re: CCL:G:RTFM? What FM? X-Sender: mitch@bilbo.mdli.com To: shenkin@still3.chem.columbia.edu (Peter Shenkin) Cc: CHEMISTRY@www.ccl.net Message-id: <3.0.32.19970522115426.008a8b20@bilbo.mdli.com> MIME-version: 1.0 X-Mailer: Windows Eudora Pro Version 3.0 (32) Content-type: text/plain; charset="us-ascii" >This little exchange reminds me that the printed manual seems to >be going the way of the . > >Many computer products (hardware and software) are now being shipped >without printed manuals. Often, printable manuals are supplied on >a CD/ROM, but sometimes even this isn't done -- there is only on-line >help, and maybe some HTML pages at a distant site. > When learning a new package of some complexity, I like a hard-copy manaul that I can take into another room and read at length for general concepts and capability. On-line docs (as HTML or other format) are great for looking up syntaxes. I'd rather have a copy on my computer than need to connect to a site that may be down or slow just to look something up. Best of both worlds would be an easy way to update my local copy periodically. Mitchell Miller MDL Information Systems, Inc. (801) 569-1390 VoiceMail (800)955-0051 ext. 2163 mitch@mdli.com 'Quand sa Hautesse envoie un vaisseau en Egypte, s'embarasse-t-elle si les souris sont a leur aise?' From kotelyan@plmsc.psu.edu Thu May 22 14:52:09 1997 Received: from plmsc.psu.edu for kotelyan@plmsc.psu.edu by www.ccl.net (8.8.3/950822.1) id OAA15551; Thu, 22 May 1997 14:39:51 -0400 (EDT) Received: (from kotelyan@localhost) by plmsc.psu.edu (8.8.2/8.8.2) id OAA07177; Thu, 22 May 1997 14:39:35 -0400 (EDT) Date: Thu, 22 May 1997 14:39:34 -0400 (EDT) From: Mike Kotelyanskii To: "Gustavo A. Mercier Jr" cc: "N. Sukumar" , CHEMISTRY@www.ccl.net Subject: Re: CCL:Manuals In-Reply-To: <199705221453.KAA04121@mail.med.upenn.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I agree with Gustavo Mercier's posting. On-line help is great. It is very helpful for a quick reference, but is no substitute for the manual on hardcopy. Whether the manufacturer should supply a printed hardcopy is a matter of the costs at the user end. I think the best solution would be to make it optional for customer to order them. A file in any common printable format (PostScript, some Word Processor or so) I think is neccessary, and ket the user decide what is cheaper or more convenient for him - to print it locally or to order a printed copy. who of us have does not have bookshelves full of multiple copies of the same manual? Having manuals on-line at the suppliers web-site, I guess is not convenient. The HTML version especially with index and well organized cross-references is very useful, but going there every time is annoying and is a definite band-width waste. I think it would be great to have them downloadable (or distributed with the program), so that I could browse them locally. ------------------------------------------------------------------------------- Michael J. Kotelyanskii Phone (814) 863 43 81 Polymer Science Program FAX (814) 865 29 17 Department of Materials Science and Engineering kotelyan@plmsc.psu.edu Pennsilvania State University University Park, PA 16802, USA -------------------------------------------------------------------------------- From shenkin@still3.chem.columbia.edu Thu May 22 15:44:01 1997 Received: from mailrelay1.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.8.3/950822.1) id PAA15897; Thu, 22 May 1997 15:29:27 -0400 (EDT) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailrelay1.cc.columbia.edu (8.8.5/8.8.5) with SMTP id PAA27566 for <@smtp.columbia.edu:CHEMISTRY@www.ccl.net>; Thu, 22 May 1997 15:29:29 -0400 (EDT) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id PAA28522; Thu, 22 May 1997 15:29:27 -0400 From: "Peter Shenkin" Message-Id: <9705221529.ZM28520@still3.chem.columbia.edu> Date: Thu, 22 May 1997 15:29:27 -0400 In-Reply-To: Mitch Miller "CCL:RTFM? What FM?" (May 22, 10:54am) References: <3.0.32.19970522115426.008a8b20@bilbo.mdli.com> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Re: CCL:RTFM? What FM? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii I've gotten lots of private email responses on this subject, in addition to the posted responses I've seen. I've been archiving all of these. After the dust settles, I'll post a summary to CCL. -P. -- **** "Deep Blue can't triumph in the game of life" (NY Times, 5/13/97) **** * Peter S. Shenkin; Chemistry, Columbia U.; 3000 Broadway, Mail Code 3153 * ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** *MacroModel WWW page: http://www.columbia.edu/cu/chemistry/mmod/mmod.html * From jmartell@uoguelph.ca Thu May 22 15:47:07 1997 Received: from ccshst09.cs.uoguelph.ca for jmartell@uoguelph.ca by www.ccl.net (8.8.3/950822.1) id OAA15722; Thu, 22 May 1997 14:57:30 -0400 (EDT) Received: from ccshst01.cs.uoguelph.ca by ccshst09.cs.uoguelph.ca with ESMTP (1.40.112.3/16.2) id AA280587448; Thu, 22 May 1997 14:57:29 -0400 Received: from localhost by ccshst01 with SMTP (1.37.109.20/16.2) id AA062337449; Thu, 22 May 1997 14:57:30 -0400 Date: Thu, 22 May 1997 14:57:29 -0400 (EDT) From: Jaime Martell X-Sender: jmartell@ccshst01 To: Craig Burkhart Cc: chemistry@www.ccl.net, help@gaussian.com Subject: Re: CCL:G:CCL as a "Gaussian" Hotline In-Reply-To: <338475D0.41C6@goodyear.com> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII As a relative newcomer to CCL, I also am reconsidering how useful it is to be on the list when there are so many messages to filter out. As I stated in my message yesterday which opened this Pandora's box, much of this could be reduced by people doing a little work before consuming the large amount of bandwidth a mailing list takes. In the particular case of Gaussian, I think we can only partly blame lazy users. As far as I can tell the Director of Technical Support is all of Technical Support. With the large amount of Gaussian users there is too much work for one person to handle, and some people turn to CCL for help. I humbly suggest it is up to Gaussian to rectify the situation by hiring more technical support people. Jaime Martell, Ph.D. Phone: (519) 824-4120 Ext. 8520 Department of Chemistry & Biochemistry E-mail: jmartell@uoguelph.ca University of Guelph Guelph, Ontario, Canada N1G 2W1 From sigfrido@servidor.unam.mx Thu May 22 15:50:31 1997 Received: from servidor.dgsca.unam.mx for sigfrido@servidor.unam.mx by www.ccl.net (8.8.3/950822.1) id PAA15764; Thu, 22 May 1997 15:03:08 -0400 (EDT) Received: by servidor.dgsca.unam.mx (5.0/SMI-SVR4) id AA05958; Thu, 22 May 1997 14:06:48 +0600 Date: Thu, 22 May 1997 14:06:47 -0600 (CST) From: Escalante Tovar Sigfrido-FQ To: chemistry@www.ccl.net Subject: Gaussian 94 problem with pseudo=old Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Ladies or gentlemen I have a problem with Gaussian 94. When I try to run a series of calculations employing pseudoptentials for calcium and varing the Ca-O distance and try to optimize at each step (I use the old form for pseudopotentials trough the option pseudo=old) I allways receive the following message: Leave Link 202 at Wed May 7 20:36:15 1997, MaxMem= 4000000 cpu: 0.1 (Enter /usr/g94/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from read-write file. EOF encountered while reading ECP pointer card. Error termination via Lnk1e in /usr/g94/l301.exe. However, the first time the program runs the link 301 it appears is reading the pseudopotentials properly (it prints the table with all the expected data) The route I am using to start calculations is as follows: %Chk=ca-mod-a-HF-cero1 #p hf gen pseudo=old gfinput opt=z-matrix and for subsequent links is: %Chk=ca-mod-a-HF-cero1 #p hf chkbasis gfinput opt=z-matrix geom=modify I'll appreciate any comments on this problem. Thanks in advance. -------------------------------------------------------------------------- Sigfrido Escalante-Tovar Tel: (525)622-38-11 FAX: (525)616-20-10 Inorganic Chemistry Department National UNiversity of Mexico e-mail: sigfrido@servidor.unam.mx -------------------------------------------------------------------------- From bross@glasnet.ru Thu May 22 16:44:03 1997 Received: from falcon.glasnet.ru for bross@glasnet.ru by www.ccl.net (8.8.3/950822.1) id PAA15939; Thu, 22 May 1997 15:46:10 -0400 (EDT) Received: from powerclassic(really [194.154.91.38]) by falcon.glasnet.ru via sendmail with esmtp id for ; Thu, 22 May 1997 22:33:43 +0400 (WSU DST) (Smail-3.2.0.95 1997-May-7 #4 built DST-May-15) Message-Id: From: "Bill Ross" To: Subject: Re: printed manuals Date: Thu, 22 May 1997 11:34:22 +0400 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1157 MIME-Version: 1.0 Content-Type: text/plain; charset=KOI8-R Content-Transfer-Encoding: 7bit I think the best thing to do for manuals would be to ship html that the user could browse directly when the home web site was offline or access slow. The latest manuals should also be on the main web site with a simple mechanism for updating the user's version to match the main version as well. Ideally, users could print something they'd like from html. I haven't heard anything either way about the look of the results.. Moreover, if users could annotate their version of the html directly in the browser and especially if these annotations could be carried forward when the html was updated, this would be ideal. I thought some form of annotation existed, but don't see it on Microsoft's Explorer. Maybe XML will make some of this wish list more possible. As a user, I always prefer the on-line version of a manual, because searching is so much easier. Bill Ross From ramon@ce.ifisicam.unam.mx Thu May 22 16:46:13 1997 Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by www.ccl.net (8.8.3/950822.1) id QAA16183; Thu, 22 May 1997 16:10:32 -0400 (EDT) Message-Id: <199705222010.QAA16183@www.ccl.net> Received: by ce.ifisicam.unam.mx (1.38.193.3/16.2) id AA06412; Thu, 22 May 97 15:10:39 -0500 From: Ramon Garduno Subject: PSSHOW Location To: CHEMISTRY@www.ccl.net (CCL POST MSG) Date: Thu, 22 May 97 15:10:39 CDT Mailer: Elm [revision: 70.85] CCLers, For those interested this is where PSSHOW can be found. Many thanks to Paul Swartz. > > Ramon, > PSSHOW is supported by Eric Swanson at Univ. of Washington. His > Email is swanson@proteus.bioeng.washington.edu. I am not entirely clear > on the status of the program, however, I believe that it is only available > to institutions that have, in the past, owned license to Evans and > Southerland software. More precise information can be obtained from Eric. > Good luck. Paul > > _____________________________________________________________________________ > | Paul D. Swartz | X X X X X X | > | Center for Molecular Design | X X X X X X X X X X | > | Texas A&M University | X X X X X X X X X X | > | 437 Biochemistry/Biophysics | X X X X X X X X X X | > | College Station, TX 77845-2128| X X X X X | > | swartz@quorum.tamu.edu | X X X X X X X X X X | > | Phone (409) 845-8971 | X X X X X X X X X X | > | FAX (409) 845-4946 | X X X X X X X X X X | > |_______________________________|__X_______X_______X_______X_______X_______X_| > -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (5)6227749 ; (73)291749 Apdo. Postal 48-3 | (73)111611 & 175388 62251 Cuernavaca, Morelos | FAX: (5)6227775 MEXICO | (73)173077 ___________________________________ EOF _____________________________________ From chpajt@bath.ac.uk Thu May 22 17:44:04 1997 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id RAA16731; Thu, 22 May 1997 17:24:32 -0400 (EDT) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Thu, 22 May 1997 22:24:19 +0100 Date: Thu, 22 May 1997 22:24:06 +0100 (BST) From: A J Turner To: Bill Ross cc: chemistry Subject: Re: CCL:printed manuals In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I think maybe it is my fault - I forgot to do something that I should have - I'll try and srt it out for you so you can have a go tomorrow! ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From jose@zeus.uncor.edu Thu May 22 17:48:10 1997 Received: from zeus.uncor.edu for jose@zeus.uncor.edu by www.ccl.net (8.8.3/950822.1) id RAA16572; Thu, 22 May 1997 17:13:49 -0400 (EDT) Received: from zeus.uncor.edu by zeus.uncor.edu; (5.65/1.1.8.2/14May97-0516PM) id AA04522; Thu, 22 May 1997 18:16:55 -0500 Sender: jose@zeus.uncor.edu Message-Id: <3384D3E7.2847@zeus.uncor.edu> Date: Thu, 22 May 1997 18:16:55 -0500 From: "Dr. Jose S. DUCA" Organization: National University of Cordoba - Cordoba - ARGENTINA X-Mailer: Mozilla 3.01Gold (X11; I; OSF1 V3.0 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: field-gradients calculation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers; I need to calculate the field-gradient near a carbon-halogen bond (say, for instance neutral chlorobencene) and I would like to know if there exists any _subroutine_, _program_ or whatever that allows me to do so. The first idea is to use an equation of the type (based on any wavefunction, I mean, semiempirical or ab initio one) q(el)=SUM_p(INT[PSI_m PSI*_m]), with Hq=(3 cos^2(theta_kp)-1)/(r_kp^3) see: Nuclear Quadrupole Coupling Constants, E.A.C. Lucken, pp. 100 where SUM_p is a summatory over pth elements, INT is the integral over the whole space, PSI is the wavefunction, and Hq the mentioned field-gradient operator. I could write the code, but I really want to know if I could earn the time... Any comments are welcome, Jose -- Dr. Jose Santiago Duca, Jr. PhD. in Chemical Sciences Computational Chemistry and Electron Transfer Group A.P. 4, C.C. 61 Voice: 54-51-334170 Fax: 54-51-333030 (5016) Cordoba Dept. of Organic Chemistry National University of Cordoba - ARGENTINA From Jeffrey.Nauss@UC.Edu Thu May 22 17:52:59 1997 Received: from blues.fd1.uc.edu for Jeffrey.Nauss@UC.Edu by www.ccl.net (8.8.3/950822.1) id RAA16533; Thu, 22 May 1997 17:04:04 -0400 (EDT) Received: from beryllium.crs.uc.edu by UCBEH.SAN.UC.EDU (PMDF V5.0-7 #15949) id <01IJ6ELKRX1CHMAK43@UCBEH.SAN.UC.EDU> for chemistry@www.ccl.net; Thu, 22 May 1997 17:02:44 -0500 (EST) Received: by beryllium.crs.uc.edu (950413.SGI.8.6.12/940406.SGI.AUTO) for chemistry@www.ccl.net id RAA05763; Thu, 22 May 1997 17:03:37 -0400 Date: Thu, 22 May 1997 17:03:37 -0400 From: Jeffrey.Nauss@UC.Edu (Jeffrey L. Nauss) Subject: Re: CCL:printed manuals In-reply-to: Bill Ross <"CCL:printed manuals"@UCBEH.SAN.UC.EDU> (May 22, 11:34am) To: chemistry@www.ccl.net Reply-to: Jeffrey.Nauss@UC.Edu Message-id: <9705221703.ZM5761@beryllium.crs.uc.edu> Organization: Dept. Chemistry, University of Cincinnati MIME-version: 1.0 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT References: On May 22, 11:34am, Bill Ross wrote: > Ideally, users could print something they'd like from html. I haven't > heard anything either way about the look of the results.. The results are very dependent upon how the web page is designed. If the HTML documentation is set up as one large page wiht embedded target markers, the printout is usually satisfactory. However, if the documentation is broken up into several pages with access coming from an index page, the printout is less useful. One cannot easily printout the entire document much less with page numbers and an intelligent index. While I agree with Bill that on-line documentation in HTML format can be very useful, there are many situations where I prefer a good old-fashioned hard copy with page numbers, a table of contents, and a good index. -- Jeffrey L. Nauss, PhD Telephone: 513-556-0148 Dir. Molec. Model. Serv. Fax: 513-556-9239 Department of Chemistry e-mail: Jeffrey.Nauss@UC.Edu University of Cincinnati URL http://www.che.uc.edu/~nauss From bmurray@jasper.uor.edu Thu May 22 18:44:04 1997 Received: from jasper.uor.edu for bmurray@jasper.uor.edu by www.ccl.net (8.8.3/950822.1) id RAA16986; Thu, 22 May 1997 17:57:47 -0400 (EDT) Received: by jasper.uor.edu; id AA01612; Thu, 22 May 1997 14:58:12 -0700 Message-Id: <3384C01E.4C56@uor.edu> Date: Thu, 22 May 1997 14:52:30 -0700 From: Barbara Murray Reply-To: bmurray@jasper.uor.edu Organization: University of Redlands X-Mailer: Mozilla 3.0Gold (Win16; U) Mime-Version: 1.0 To: chemistry@www.ccl.net, help@gaussian.com Subject: Re: CCL:G:CCL as a "Gaussian" Hotline References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I overwhelmingly agree with you. Although I have always gotten an answer from Gaussian's technical support, it often takes several days or longer (if the one person is out of town or something.) For the cost of their program, they should be able to hire more people. Jaime Martell wrote: > > In the particular case of Gaussian, I think we can only partly blame lazy > users. As far as I can tell the Director of Technical Support is all of > Technical Support. With the large amount of Gaussian users there is too > much work for one person to handle, and some people turn to CCL for help. > I humbly suggest it is up to Gaussian to rectify the situation by hiring > more technical support people. > *********************************************************************** Barbara Murray bmurray@uor.edu Chemistry Department 909-793-2121 ext 2374 University of Redlands FAX 909-793-2029 1200 E Colton, PO Box 3080 Redlands, CA 92373-0999 From berriz@chasma.harvard.edu Thu May 22 22:44:05 1997 Received: from chasma.harvard.edu for berriz@chasma.harvard.edu by www.ccl.net (8.8.3/950822.1) id VAA17984; Thu, 22 May 1997 21:48:55 -0400 (EDT) Received: by chasma.harvard.edu (AIX 3.2/UCB 5.64/4.03) id AA17807; Thu, 22 May 1997 21:45:18 -0400 Date: Thu, 22 May 1997 21:45:18 -0400 From: berriz@chasma.harvard.edu (Gabriel Berriz) Message-Id: <9705230145.AA17807@chasma.harvard.edu> To: bmurray@jasper.uor.edu Cc: chemistry@www.ccl.net, help@gaussian.com In-Reply-To: <3384C01E.4C56@uor.edu> (message from Barbara Murray on Thu, 22 May 1997 14:52:30 -0700) Subject: Re: CCL:G:CCL as a "Gaussian" Hotline Jaime Martell wrote: > > In the particular case of Gaussian, I think we can only partly blame lazy > users. As far as I can tell the Director of Technical Support is all of > Technical Support. With the large amount of Gaussian users there is too > much work for one person to handle, and some people turn to CCL for help. > I humbly suggest it is up to Gaussian to rectify the situation by hiring > more technical support people. Date: Thu, 22 May 1997 14:52:30 -0700 From: Barbara Murray I overwhelmingly agree with you. Although I have always gotten an answer from Gaussian's technical support, it often takes several days or longer (if the one person is out of town or something.) For the cost of their program, they should be able to hire more people. By the same token, given their seemingly large number, Gaussian users should be able to form their own mutual-tech-support mailing list, instead of piggy-backing one on CCL... Though I've never done it, I understand it is relatively easy to run a no-frills Majordomo mailing list from some volunteer's server. Just a thought. Gabriel Berriz berriz@chasma.harvard.edu