From chemistry-request@www.ccl.net Fri Jan 29 03:22:46 1999 Received: from classic.chem.msu.su (classic.chem.msu.su [158.250.32.143]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id DAA26320 Fri, 29 Jan 1999 03:21:50 -0500 (EST) Received: from ppp10.caravan.ru ( [212.16.3.10] ) by classic.chem.msu.su (Hethmon Brothers Smtpd) ; Fri, 29 Jan 1999 11:19:56 MSK-3MSD-4,3,5,0,7200,10,5,0,10800 Message-ID: <36B16CFD.A813EFEF@classic.chem.msu.su> Date: Fri, 29 Jan 1999 11:10:37 +0300 From: "Alex. A. Granovsky" X-Mailer: Mozilla 4.04 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: minimum RHF MP4(T) operation count Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Dear CCLers, I'm interested in any publications/references dealing with the minimum operation count (for N^7 step) for different implementations of RHF MP4(T). Thanks in advance, Alex. Granovsky From chemistry-request@www.ccl.net Fri Jan 29 04:32:32 1999 Received: from fikus.jh-inst.cas.cz (fikus.jh-inst.cas.cz [147.231.28.135]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA26450 Fri, 29 Jan 1999 04:32:30 -0500 (EST) Received: from dirac.jh-inst.cas.cz (petr@dirac.jh-inst.cas.cz [147.231.28.6]) by fikus.jh-inst.cas.cz (8.7.6/8.7.3) with ESMTP id KAA06194 for ; Fri, 29 Jan 1999 10:31:59 +0100 Received: (from petr@localhost) by dirac.jh-inst.cas.cz (8.8.6 (PHNE_14041)/8.7.1) id KAA21104 for chemistry@www.ccl.net; Fri, 29 Jan 1999 10:30:57 +0100 (MET) From: Petr Nachtigall Message-Id: <199901290930.KAA21104@dirac.jh-inst.cas.cz> Subject: Porting Molpro 98.1 on linux system To: chemistry@www.ccl.net Date: Fri, 29 Jan 1999 10:30:57 MET X-Mailer: Elm [revision: 212.4] Dear CCL readers, I've tried to compile Molpro 98.1 on linux machine. I've succeeded using g77 fortran compiler with only small changes to standard CONFIG file. However, program does not appear to be running particularly fast. Thus, I've tried to compile Molpro 98.1 using PGI fortran compiler. After modification of CONFIG file compilation went O.K., however, program execution hangs. Does anybody succeed to compile Molpro 98.1 with PGI compiler ? Any suggestions or hints will be appreciated. Best regards, ================================================================= Petr Nachtigall J. Heyrovsky Institute of Physical Chemistry Academy of Sciences of the Czech Republic Dolejskova 3 182 23 Prague 8 phone: (+420-2)-6605-2015 Czech Republic fax: (+420-2)-858-2307 e-mail: Petr.Nachtigall@jh-inst.cas.cz ================================================================= From chemistry-request@www.ccl.net Fri Jan 29 06:36:00 1999 Received: from tc2.theochem.uni-stuttgart.de (tc2.theochem.uni-stuttgart.de [129.69.55.122]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA27117 Fri, 29 Jan 1999 06:35:57 -0500 (EST) Received: (from werner@localhost) by tc2.theochem.uni-stuttgart.de (8.7.1/8.7.1) id MAA10883 for chemistry@www.ccl.net; Fri, 29 Jan 1999 12:35:47 +0100 (MET) From: "H.-J. Werner" Message-Id: <199901291135.MAA10883@tc2.theochem.uni-stuttgart.de> Subject: CCL:Porting Molpro 98.1 on linux system To: chemistry@www.ccl.net Date: Fri, 29 Jan 1999 12:35:47 MET X-Mailer: Elm [revision: 212.2] Dear CCL Readers, the appended message about porting MOLPRO 98.1 to Linux systems with Portland compiler was forwarded to me. The hanging is due to a numerical problem in the Lapack Library, which disappears when compiling with -O1. Anybody who is interested to use the Portland compiler for Molpro should get patch 98.1.linux_portland.sh from the Molpro Web page. With this patch all should work nicely (at least it does for me!). You should also get patch 98.1.linuxblas.sh, which supports the highly tuned blas library obtainable from www.cs.utl.edu/~ghenry/distrib. Use lsblasppro1.1n_01.99.a! Using Portland + this blas library yields quite impressive performance (on PII/450 MHZ about as SGI Powerchallenge R10K/200MHZ for large Molpro applications!) Good luck! Joachim Werner > > ---------- Forwarded message ---------- > Date: Fri, 29 Jan 1999 10:30:57 MET > From: Petr Nachtigall > To: chemistry@www.ccl.net > Subject: CCL:Porting Molpro 98.1 on linux system > > > Dear CCL readers, > > I've tried to compile Molpro 98.1 on linux machine. I've succeeded > using g77 fortran compiler with only small changes to standard CONFIG > file. However, program does not appear to be running particularly fast. > Thus, I've tried to compile Molpro 98.1 using PGI fortran compiler. > After modification of CONFIG file compilation went O.K., however, > program execution hangs. > Does anybody succeed to compile Molpro 98.1 with PGI compiler ? > Any suggestions or hints will be appreciated. > > Best regards, > > ================================================================= > Petr Nachtigall > J. Heyrovsky Institute of Physical Chemistry > Academy of Sciences of the Czech Republic > Dolejskova 3 > 182 23 Prague 8 phone: (+420-2)-6605-2015 > Czech Republic fax: (+420-2)-858-2307 > e-mail: Petr.Nachtigall@jh-inst.cas.cz > ================================================================= > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: petr.nachtigall@jh-inst.cas.cz > 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 > > > -- Prof. Hans-Joachim Werner Institute for Theoretical Chemistry University of Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart Tel: (0049) 711 / 685 4400 Fax: (0049) 711 / 685 4442 email: werner@theochem.uni-stuttgart.de From chemistry-request@www.ccl.net Fri Jan 29 11:28:14 1999 Received: from acis.mc.yu.edu (acis.mc.yu.edu [129.98.201.27]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA16764 Fri, 29 Jan 1999 11:28:13 -0500 (EST) Received: (from raji@localhost) by acis.mc.yu.edu (8.8.5/8.8.5) id LAA94410; Fri, 29 Jan 1999 11:27:45 -0500 Date: Fri, 29 Jan 1999 11:27:45 -0500 (EST) From: Raji Viswanathan X-Sender: raji@acis.mc.yu.edu To: chemistry@www.ccl.net Subject: GAMESS graphics package on SGI O2 Message-ID: Organization: Yeshiva University MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am having some difficulty with the graphing package in GAMESS which I have used successfully on a RISC 10000 but am now porting to SGI O2. I recompiled all the code on the SGI. When I try to graph under the X-windows environment, using a command (e.g.,) molplt xxx, a graph window seems to appear for a fraction of a second but then I get the following error message: X error of failed request: BadName(named color of font does not exist) Major opcode of failed request : 45 (X_OpenFont) Serial number of failed request: 10 Current serial number in output stream: 17 I checked to make sure that the required fonts are installed on teh SGI using the xlsfonts command. I would appreciate input from anyone who has had similar problems o any suggestions to solve this problem. Thank you all. Raji From chemistry-request@www.ccl.net Fri Jan 29 12:13:20 1999 Received: from magnum.cooper.edu (magnum.cooper.edu [199.98.16.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA17535 Fri, 29 Jan 1999 12:13:20 -0500 (EST) Received: from zeus.cooper.edu by magnum.cooper.edu with SMTP id AA07672 (5.65c/IDA-1.4.4 for ); Fri, 29 Jan 1999 12:12:23 -0500 Received: by zeus.cooper.edu id AA09473 (5.67b/IDA-1.5 for CHEMISTRY@www.ccl.net); Fri, 29 Jan 1999 12:11:49 -0500 From: TOPPER ROBERT Message-Id: <199901291711.AA09473@zeus.cooper.edu> Subject: optical activity prediction To: CHEMISTRY@www.ccl.net Date: Fri, 29 Jan 1999 12:11:49 -0500 (EST) Cc: topper@cooper.edu (TOPPER ROBERT) X-Mailer: ELM [version 2.4 PL24alpha3] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hello all, An organic chemists with whom I collaborate has asked me whether it is possible to predict the optical activity of a mixture of enantiomers, even semiquantitatively. (i.e., is the optical activity "big" or "small" for a given enantiomeric excess, or e.e.). My own search of the Internet has failed to turn up anything. Can anyone give us any suggestions? Thanks very much! best, rqt ***************************************************************************** Prof. Robert Q. Topper email: topper@cooper.edu Department of Chemistry phone: (212) 353-4378 The Cooper Union fax: (212) 353-4341 51 Astor Place subway: take the 6 to Astor Place New York, NY 10003 and you're there! http://www.cooper.edu/engineering/chemechem/ ***************************************************************************** The Cooper Union for the Advancement of Science and Art is a tuition-free college in Greenwich Village, at Cooper Square and Astor Place. ***************************************************************************** From chemistry-request@www.ccl.net Fri Jan 29 15:38:49 1999 Received: from athe.wustl.edu (athe.wustl.edu [128.252.122.173]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA19682 Fri, 29 Jan 1999 15:38:48 -0500 (EST) Received: (from toni@localhost) by athe.wustl.edu (8.9.1/8.9.1) id OAA21009; Fri, 29 Jan 1999 14:37:50 -0600 (CST) Date: Fri, 29 Jan 1999 14:37:50 -0600 (CST) From: Toni Kazic Message-Id: <199901292037.OAA21009@athe.wustl.edu> To: yong@rutchem.rutgers.edu CC: chemistry@www.ccl.net In-reply-to: (message from Dayong He on Wed, 27 Jan 1999 17:46:51 -0500 (EST)) Subject: Re: CCL:Is there a program capable of converting ps file to latex file Hi Dayong, you can incorporate a postscript figure in a number of ways into a latex document (see book below), but I know of no way to do the Postscript -> Latex reaction. cheers, Toni ========= @book{goossens97, author = "Michel Goossens and Sebastian Rahtz and Frank Mittlebach", title = "The \latex\/ Graphics Companion", publisher = Addison-Wesley, address = reading, year = 1997} From chemistry-request@www.ccl.net Fri Jan 29 23:13:23 1999 Received: from mailhost.iitb.ac.in (mailhost.iitb.ac.in [202.54.44.115]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id XAA21907 Fri, 29 Jan 1999 23:13:20 -0500 (EST) Received: (qmail 14860 invoked from network); 30 Jan 1999 04:22:31 -0000 Received: from ether.chem.iitb.ernet.in (144.16.103.129) by mailhost.iitb.ac.in with SMTP; 30 Jan 1999 04:22:31 -0000 Received: from localhost (arun@localhost) by ether.chem.iitb.ernet.in (8.8.8/8.8.8) with SMTP id JAA19713 for ; Sat, 30 Jan 1999 09:40:32 +0530 (IST) Date: Sat, 30 Jan 1999 09:40:32 +0530 (IST) From: Arun Venkatnathan To: "'CCL'" Subject: ps2html Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Is there any way of converting a ps (Postscript) file to html? Thankx in advance. - Regards Arun Venkatnathan