From kwmok@hkusua.hku.hk Wed Jul 30 00:14:20 1997 Received: from hkusua.hku.hk for kwmok@hkusua.hku.hk by www.ccl.net (8.8.3/950822.1) id XAA24629; Tue, 29 Jul 1997 23:29:13 -0400 (EDT) Received: from localhost by hkusua.hku.hk (SMI-8.6/SMI-SVR4) id LAA25543; Wed, 30 Jul 1997 11:30:15 +0800 Date: Wed, 30 Jul 1997 11:30:15 +0800 (HKT) From: Mok Kam Wah To: chemistry@www.ccl.net Subject: MOLPRO question Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I am doing a CASSCF calculation with MOLPRO 96. I have two calculations in mind one with a bigger active space, both use the option 'lquant,0' to make sure it converge to an SIGMA state. The one with smaller active space converged nicely. However, the bigger one aborts with an error 'NON-ZERO P-SPACE GRADIENT'. I tried to use the orbitals of the smaller CASSCF calculation as the initial guess, it still terminated with the same error. What can I do to eliminate the 'NON-ZERO P-SPACE GRADIENT'? Thanks Daniel From voityuk@theochem.tu-muenchen.de Wed Jul 30 08:14:26 1997 Received: from theo1.theochem.tu-muenchen.de for voityuk@theochem.tu-muenchen.de by www.ccl.net (8.8.3/950822.1) id IAA26551; Wed, 30 Jul 1997 08:09:07 -0400 (EDT) Received: from theo150.theochem.tu-muenchen.de (theo150.theochem.tu-muenchen.de [129.187.157.42]) by theo1.theochem.tu-muenchen.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id OAA21638 for <@theo1.theochem.tu-muenchen.de:chemistry@www.ccl.net>; Wed, 30 Jul 1997 14:09:05 +0200 Received: (from voityuk@localhost) by theo150.theochem.tu-muenchen.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) id OAA15624 for chemistry@www.ccl.net; Wed, 30 Jul 1997 14:09:04 +0200 Date: Wed, 30 Jul 1997 14:09:04 +0200 From: voityuk@theochem.tu-muenchen.de (Alexander Voityuk) Message-Id: <199707301209.OAA15624@theo150.theochem.tu-muenchen.de> To: chemistry@www.ccl.net Subject: CIS-MP2 in Gaussian Dear Netters, could you answer my question: Is it possiible to get CIS-MP2 total energies of excited states with GAUSSIAN 94? E.g.,using of the following instruction #RCIS=(ROOT=3) 3-21G IOP(9/40=2) IOP(9/21=1) results in the MP2 correction for the ground state rather than for the 3-d excited state. Any comments will be appreciated. Alexander e-mail : voityuk@theochem.tu-muenchen.de From sanjoy@sg17.chem.upenn.edu Wed Jul 30 10:14:27 1997 Received: from sg17.chem.upenn.edu for sanjoy@sg17.chem.upenn.edu by www.ccl.net (8.8.3/950822.1) id KAA27127; Wed, 30 Jul 1997 10:10:58 -0400 (EDT) Received: (from sanjoy@localhost) by sg17.chem.upenn.edu (950413.SGI.8.6.12/SAS 8.03) id KAA00167 for CHEMISTRY@www.ccl.net; Wed, 30 Jul 1997 10:10:59 -0400 Date: Wed, 30 Jul 1997 10:10:59 -0400 From: sanjoy@sg17.chem.upenn.edu (Sanjoy Bandyopadhyay) Posted-Date: Wed, 30 Jul 1997 10:10:59 -0400 Message-Id: <199707301410.KAA00167@sg17.chem.upenn.edu> To: CHEMISTRY@www.ccl.net Subject: Summary of corundum structure Hi all: Thanks for your prompt and useful advice. I now have a collection of the references for the corundum strucure and I will share them with you: In my opinion the most concise reference for the xtal structure is given in H. d'Amour et al in J. Appl. Phys. 49, 4411 (1978) This give the parameters for both the rhomobhedral and hexagonal structures. A good reference to check your generated structure with is R.E. Newnham and Y.M. de Haan, Zeitschrift fur Kristallographie 117, 235-237 (1962). This gives all of the unique angles and distances for the generated xtal structure on page 237. For another refernce giving the Al-O and Al-Al distances and hexagonal parameters J. Lewis et al, Acta Cryst. A 38, 722-739 (1982) on page 736. For a nice picture of the rhomohedral unit cell consult L. Pauling and B. Hendricks, JACS 47, 781 (1925). Warning: The lattice paramters in the Pauling paper are not refined, so don't try to check your distances with his results. Its just a nice picture of the unit cell. Thanks again, and I hope this helps! CJM From bruno@antas.agraria.uniss.it Wed Jul 30 10:18:48 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id JAA26969; Wed, 30 Jul 1997 09:59:15 -0400 (EDT) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA013331020; Wed, 30 Jul 1997 15:57:01 +0200 Date: Wed, 30 Jul 1997 15:56:49 +0100 (NFT) From: "Dr. Bruno Manunza" To: "Jeffrey J. Ayres" Cc: chemistry@www.ccl.net Subject: Re: CCL:converting cacao output files html In-Reply-To: <33DE495B.6969@worldnet.att.net> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 29 Jul 1997, Jeffrey J. Ayres wrote: > Hello cclers, > Is there a way to convert cacao output files, for example MO diagrams, > into a .bmp or .jpg file other than a snapshot of the screen? > > Thanks, > Jeff Ayres > Dear Jeff, I suppose you refer to the .hgl files produced by CACAO. You may import these files in a document with MS word 6. Moreover, PaintShop (Windows95 shareware) can read and convert these files. Beware that there are two possible HP extensions implemented in Paintshop. The .hgl extension do not work properly, you may choose the second HP plot type of files. Sorry I do not remember now the correct extension type. You may download paintshop from ftp://ftp.support.lotus.com//pub/utils/pubutils/win32/psp32.zip Hope it helps Regards 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 nauss@beryllium.crs.uc.edu Wed Jul 30 12:14:28 1997 Received: from beryllium.crs.uc.edu for nauss@beryllium.crs.uc.edu by www.ccl.net (8.8.3/950822.1) id LAA27851; Wed, 30 Jul 1997 11:32:23 -0400 (EDT) Received: (from nauss@localhost) by beryllium.crs.uc.edu (8.8.5/8.8.5) id LAA26256 for chemistry@www.ccl.net; Wed, 30 Jul 1997 11:32:24 -0400 (EDT) From: nauss@beryllium.crs.uc.edu (Jeffrey L. Nauss) Message-Id: <9707301132.ZM26254@beryllium.crs.uc.edu> Date: Wed, 30 Jul 1997 11:32:24 -0400 Organization: Dept. Chemistry, University of Cincinnati Reply-to: Jeffrey.Nauss@UC.Edu X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Molecular Modeling hardware X-Zm-Priority: Low Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii So muc of the commerical moelcular modeling software is availble (and in many cases, exclusively) on Silicon Graphics. Then one reads articles of SGI's imminient demise. They latest being http://www.businessweek.com/1997/31/b35381.htm. Anyone have a feel for how the major commerical MM packages are dealing with the issue? -- 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 JANET.CICARIELLO-COOK@roche.com Wed Jul 30 14:14:28 1997 Received: from gatekeeper.roche.com for JANET.CICARIELLO-COOK@roche.com by www.ccl.net (8.8.3/950822.1) id NAA28346; Wed, 30 Jul 1997 13:34:21 -0400 (EDT) Received: by gatekeeper.roche.com (5.65v3.2/fma-120691); id AA19229; Wed, 30 Jul 1997 13:32:34 -0400 Received: from rnuc01.nut.roche.com by mailgate.roche.com; (5.65v3.2/1.1.8.2/20Mar96-0227PM) id AA12770; Wed, 30 Jul 1997 13:34:23 -0400 Received: from mr.nut.roche.com by rnuc01.nut.roche.com (PMDF V5.0-6 #9043) id <01ILULDXVR40HSZP6Z@rnuc01.nut.roche.com> for chemistry@www.ccl.net; Wed, 30 Jul 1997 13:33:30 -0500 (EST) Received: with PMDF-MR; Wed, 30 Jul 1997 13:28:45 -0500 (EST) Mr-Received: by mta RNIS08; Relayed; Wed, 30 Jul 1997 13:28:45 -0500 Mr-Received: by mta RNUC01; Relayed; Wed, 30 Jul 1997 13:33:27 -0500 Alternate-Recipient: prohibited Date: Wed, 30 Jul 1997 13:28:46 -0500 (EST) From: JANET CICARIELLO-COOK 57165 Subject: RE: Molecular Modeling Hardware To: Comp Chem List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT Posting-Date: Wed, 30 Jul 1997 13:28:48 -0500 (EST) Importance: normal Priority: normal Ua-Content-Id: E1790IYL2WJC5 X400-Mts-Identifier: [;54823103707991/767789@RNISD0] A1-Type: MAIL Hop-Count: 2 Hi everyone, In response to Jeff Nauss's question: >>So much of the commerical moelcular modeling software is availble (and in >>many >>cases, exclusively) on Silicon Graphics. Then one reads articles of SGI's >>imminient demise. They latest being >>http://www.businessweek.com/1997/31/b35381.htm. >> >>Anyone have a feel for how the major commerical MM packages are dealing with >>the issue? I suggest you check out the SGI web site. They reported thier first billion dollar fiscal quarter ever. see: http://www.sgi.com/Headlines/1997/July/Q4_results.html While they did (do) have some problems, which seem to be turning around (even the businessweek article admits this), I think "imminent demise" is a bit of an overreaction. Janet ********************************************* * Janet Cicariello-Cook, Ph.D. * * Hoffmann-LaRoche, Inc. * * 340 Kingsland St. * * Bldg. 76/3 * * Nutley, NJ 07110 * * ph: (201) 235-7165 * * fax: (201) 235-7292 * * e-mail: janet.cicariello-cook@roche.com * ********************************************* From brian@bert.chem.wsu.edu Wed Jul 30 15:14:28 1997 Received: from cheetah.it.wsu.edu for brian@bert.chem.wsu.edu by www.ccl.net (8.8.3/950822.1) id OAA28542; Wed, 30 Jul 1997 14:23:13 -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 LAA31900 for ; Wed, 30 Jul 1997 11:23:08 -0700 (PDT) Received: by bert.chem.wsu.edu (AIX 3.2/UCB 5.64/4.03) id AA16988; Wed, 30 Jul 1997 11:22:57 -0700 From: brian@bert.chem.wsu.edu (Brian W. Beck) Message-Id: <9707301822.AA16988@bert.chem.wsu.edu> Subject: Re: CCL:Molecular Modeling hardware To: CHEMISTRY@www.ccl.net (Computational Chemistry List) Date: Wed, 30 Jul 1997 11:22:56 -0700 (PDT) In-Reply-To: <9707301132.ZM26254@beryllium.crs.uc.edu> from "Jeffrey L. Nauss" at Jul 30, 97 11:32:24 am X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Jeffrey L. Nauss wrote: > > So muc of the commerical moelcular modeling software is availble (and in many > cases, exclusively) on Silicon Graphics. Then one reads articles of SGI's > imminient demise. They latest being > http://www.businessweek.com/1997/31/b35381.htm. > > Anyone have a feel for how the major commerical MM packages are dealing with > the issue? > > I read the article and it sounds suspiciously similar to the articles coming out about Apple. Both companies have very large niches that protect them from the supposed doom that is just over the horizon of the next quarter. Now, I'm not the biggest SGI fan. In fact, I've run afoul of some of the business practises mentioned in the article, but nevertheless, I predict you'll be seeing them around for a number a years yet to come. I'm not saying companies can't fail. The computer industry is paved with the bones of companies. I'm just saying that that at one time or another companies screw up and an analyst predicts doom for them (e.g. Apple, SGI, HP, Convex, IBM ,etc). All of those companies are still around and continue to put out new products. -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 gabriel@jg1.bchem.temple.edu Wed Jul 30 16:14:31 1997 Received: from jg1.bchem.temple.edu for gabriel@jg1.bchem.temple.edu by www.ccl.net (8.8.3/950822.1) id PAA28857; Wed, 30 Jul 1997 15:21:32 -0400 (EDT) Received: by jg1.bchem.temple.edu (931110.SGI/911001.SGI) for CHEMISTRY@www.ccl.net id AA20227; Tue, 29 Jul 97 15:07:42 -0700 Date: Tue, 29 Jul 97 15:07:42 -0700 From: gabriel@jg1.bchem.temple.edu (Dr. Jerome L. Gabriel) Message-Id: <9707292207.AA20227@jg1.bchem.temple.edu> To: CHEMISTRY@www.ccl.net Subject: UNIX spreadsheet Dear Netters, I would appreciate your help in finding a spreadsheet for SGI which can handle an unlimited number of rows. I have heard of the program xspread which is no longer available on SGI's web site. Any pointers to this program or similar programs would be helpful. Thank you, Jerome L. Gabriel Jerome L. Gabriel Department of Biochemistry , 407A MRB HAVE PROTEIN Temple University Medical School 3420 N. Broad Street ------- Philadelphia, PA 19140 WILL MODEL E-mail gabriel@jg1.bchem.temple.edu From nauss@beryllium.crs.uc.edu Wed Jul 30 16:17:55 1997 Received: from beryllium.crs.uc.edu for nauss@beryllium.crs.uc.edu by www.ccl.net (8.8.3/950822.1) id QAA29362; Wed, 30 Jul 1997 16:13:15 -0400 (EDT) Received: (from nauss@localhost) by beryllium.crs.uc.edu (8.8.5/8.8.5) id QAA26806 for chemistry@www.ccl.net; Wed, 30 Jul 1997 16:13:16 -0400 (EDT) From: nauss@beryllium.crs.uc.edu (Jeffrey L. Nauss) Message-Id: <9707301613.ZM26804@beryllium.crs.uc.edu> Date: Wed, 30 Jul 1997 16:13:16 -0400 In-Reply-To: JANET CICARIELLO-COOK 57165 "CCL:Molecular Modeling Hardware" (Jul 30, 1:28pm) References: Organization: Dept. Chemistry, University of Cincinnati Reply-to: Jeffrey.Nauss@UC.Edu X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Re: CCL:Molecular Modeling Hardware Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Jul 30, 1:28pm, JANET CICARIELLO-COOK 57165 wrote: > Hi everyone, Hey, Janet! How's it going? > I suggest you check out the SGI web site. They reported thier first billion > dollar fiscal quarter ever. see: > > http://www.sgi.com/Headlines/1997/July/Q4_results.html Very impressive. A billion dollar quarter is something the Business Week article failed to mention. Still this off-sets the $35 million loses in the first half. As McCracken says, ''If we can't produce good quarters, we're not going to have a future.'' > While they did (do) have some problems, which seem to be turning around (even > the businessweek article admits this), I think "imminent demise" is a bit of > an overreaction. Probably, let's see if this performance continues. In the meantime, are HP and Sun serious competitors to SGI in the molecular modeling market? -- 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 kotelyan@plmsc.psu.edu Wed Jul 30 16:23:44 1997 Received: from plmsc.psu.edu for kotelyan@plmsc.psu.edu by www.ccl.net (8.8.3/950822.1) id PAA28864; Wed, 30 Jul 1997 15:21:58 -0400 (EDT) Received: (from kotelyan@localhost) by plmsc.psu.edu (8.8.2/8.8.2) id PAA01422; Wed, 30 Jul 1997 15:21:56 -0400 (EDT) Date: Wed, 30 Jul 1997 15:21:54 -0400 (EDT) From: Mike Kotelyanskii To: Jeffrey.Nauss@UC.Edu cc: chemistry@www.ccl.net Subject: Re: CCL:Molecular Modeling hardware In-Reply-To: <9707301132.ZM26254@beryllium.crs.uc.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The Biosym package was really SGI oriented, its ports for other platforms (X-windows) would work alot slower, then on the SGI. I think that was one of the reasons it's been consumed by the MSI, whose programs were developed for X from the very beginning, and would run equally well on any hardware. INHO it is because SGI had the graphics from the very beginning and the GL library t program it into the applications. Mike ------------------------------------------------------------------------------- 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 Pennsylvania State University University Park, PA 16802, USA -------------------------------------------------------------------------------- On Wed, 30 Jul 1997, Jeffrey L. Nauss wrote: > So muc of the commerical moelcular modeling software is availble (and in many > cases, exclusively) on Silicon Graphics. Then one reads articles of SGI's > imminient demise. They latest being > http://www.businessweek.com/1997/31/b35381.htm. > > Anyone have a feel for how the major commerical MM packages are dealing with > the issue? > > -- > 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 > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: nauss@beryllium.crs.uc.edu > -- Original Sender From: Address: nauss@beryllium.crs.uc.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 > > From Eugene.Leitl@lrz.uni-muenchen.de Wed Jul 30 19:14:30 1997 Received: from sunsrv5.lrz-muenchen.de for Eugene.Leitl@lrz.uni-muenchen.de by www.ccl.net (8.8.3/950822.1) id SAA00217; Wed, 30 Jul 1997 18:58:37 -0400 (EDT) Received: from sun6.lrz-muenchen.de by sunsrv5.lrz-muenchen.de; Thu, 31 Jul 97 00:58:37 +0200 Received: by sun6.lrz-muenchen.de (5.x/SMI-SVR4) id AA12942; Thu, 31 Jul 1997 00:58:35 +0200 Date: Thu, 31 Jul 1997 00:58:35 +0200 (MET DST) From: Eugene Leitl X-Sender: ui22204@sun6 To: chemistry Cc: nano Subject: FYI:hooray; openGL for Linux; at last Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII [ headers in Balumnia ] Timothy Watson wrote: > sysop@uplift.sparta.lu.se (Joe Sysop) writes: > > In article <33D42117.1E8DE21E@usa.net>, Mac A. Cody wrote: > > >There is a package called Mesa GL, which is a GPL implementation > > >of the GL libraries (close clone, anyway). It is written in C. > > >Check out: ftp://iris.ssec.wisc.edu/pub/Mesa (FTP site) and > > > http://www.ssec.wisc.edu/~brianp/Mesa.html > > > > Are Mesa GL or OpenGL for that matter supporting the > 3dfx-graphic-cards? > > Otherwise i personally see no point in using them. > > http://www.ssec.wisc.edu/~brianp/Mesa.html#Hardware > > -- > __ > _____________________________________________________________________ > T i m o t h y W a t s o > n > tmwatson@junkmail.umich.edu (get rid of junkmail!) > __/| Something there is that doesn't love a wall, that wants it down 3dfx has just released (a few hours ago) the Glide libraries for download. i haven't played around with them yet, just ran the little test programs. So all you folks waiting to buy a 3dfx card till there was Linux support, go out and buy one now! Now I just have to wait till someone ports GlQuake to Linux... :) -- Jim Zubb jimz@ecom.net jamesz@veritest.com