From chemistry-request@server.ccl.net Thu Jul 13 11:47:11 2000 Received: from jamie.chem.unt.edu (jamie.chem.unt.edu [129.120.66.42]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA25528 for ; Thu, 13 Jul 2000 11:47:11 -0400 Received: from jamie.chem.unt.edu (localhost [127.0.0.1]) by jamie.chem.unt.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id KAA27467 for ; Thu, 13 Jul 2000 10:48:18 -0500 (CDT) Sender: naga@jamie.chem.unt.edu Message-ID: <396DE4C1.11C0E0B0@jamie.chem.unt.edu> Date: Thu, 13 Jul 2000 10:48:18 -0500 From: "G. Naga Srinivas" X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP27) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: CO frequencies in Organometallics Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi I am trying to compare the calculated CO vibrational frequencies with experimental frequencies in Organometallics. But the scaling factors suggested for organic compounds in J. Phys. Chem. 1996, 100, 16052 producing large errors. Are there any special scaling factors for organometallic CO vibrational frequencies. I will summarize. Thanks Srinivas From chemistry-request@server.ccl.net Fri Jul 14 04:22:05 2000 Received: from mailhost.rdg.ac.uk (exim@sumh1.rdg.ac.uk [134.225.16.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA29839 for ; Fri, 14 Jul 2000 04:22:04 -0400 Received: from indyp.chemistry ([134.225.168.35] helo=scsgind2) by mailhost.rdg.ac.uk with esmtp (University of Reading Email Service) id {13D0jL-0003SY-00} for CHEMISTRY@server.ccl.net; Fri, 14 Jul 2000 09:21:55 +0100 Received: from reading.ac.uk (localhost [127.0.0.1]) by scsgind2 (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id JAA06864 for ; Fri, 14 Jul 2000 09:22:07 -0100 (BST) Sender: dave@reading.ac.uk Message-ID: <396EE9CF.B268EA4B@reading.ac.uk> Date: Fri, 14 Jul 2000 09:22:07 -0100 From: Dave Price Organization: none-what-so-ever X-Mailer: Mozilla 4.73 [en] (X11; U; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: Comp Chem Mailing List Subject: DFT and activation barriers Content-Type: text/plain; charset=iso-8859-15 Content-Transfer-Encoding: 7bit Dear fellow CCLers, I have noticed (literature + personal experience) that 'pure' DFT performs badly on calculating activation barriers for reactions where only a small to medium one should exist, but don't recall anyone (still to sift through my literature search) addressing the reason why. I know that B3LYP performs much better in this respect, which suggests that it is a problem describing the exchange part in transition states, but I am no expert (believe me!). Anyone have any comments, seminal works on this subject (that I have probably overlooked), or contra examples? Anything with pictures welcomed, anything with lots of equations frowned upon as being physics :^) I have been very bad about summarizing stuff in the past, but if anyone is interested in what I get then I will send them a summary. I promise. Cheers, Dave -- ------------------------------------------------------------------------ Dr. David W. Price, Tel: +44 (0)118 9875123 extn 7415 Department of Chemistry, Fax: +44 (0)118 9316331 University of Reading, mailto:d.w.price@reading.ac.uk Whiteknights, READING http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html RG6 6AD U.K. ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Fri Jul 14 09:51:09 2000 Received: from landau.chem.rochester.edu (mail@landau.chem.rochester.edu [128.151.176.232]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA31936 for ; Fri, 14 Jul 2000 09:51:08 -0400 Received: from localhost ([127.0.0.1] helo=chimica.unige.it ident=max) by landau.chem.rochester.edu with esmtp (Exim 3.12 #1 (Debian)) id 13D5rg-0004In-00 for ; Fri, 14 Jul 2000 09:50:52 -0400 Sender: max@ccl.net Message-ID: <396F1ABB.A9FE9983@chimica.unige.it> Date: Fri, 14 Jul 2000 09:50:51 -0400 From: Massimo Ottonelli X-Mailer: Mozilla 4.73 [en] (X11; I; Linux 2.2.15 i686) X-Accept-Language: en MIME-Version: 1.0 To: "'CCL'" Subject: The best CPU Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear ccler, I would like to thank everyone for the responses to my inquiry concerning the comparison the ALPHA and RISC-IBM cpu. A summary of the most interesting answer is included below: ------------------------------------------------ Just my 2 cents: Consider purchasing one of the new HP workstations based on the PA-8600 processor (RISC technology). I had the opportunity of running some gaussian 98 jobs on one of these machines, and their performance is really impressive! You can also visit the following addresses: http://www.emsl.pnl.gov:2080/docs/tms/abinitio/cover.html http://www.emsl.pnl.gov:2080/docs/tms/abinitio-v4/cover.html You will find there useful information about the relative performance of several recent models of workstations from several manufacturers. Regards. Jose I. Garcia ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr. Jose Ignacio Garcia-Laureiro Depto. Quimica Organica. Instituto de Ciencia de Materiales de Aragon Facultad de Ciencias (edificio D). Universidad de Zaragoza-CSIC c/ Pedro Cerbuna, 12. E-50009 Zaragoza (Spain) Phone: +34 976762271 e-mail: jig@posta.unizar.es Fax: +34 976762077 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------------------------- Martyn Guest at Daresbury Laboratory has been benchmarking a variety of machines over the years. His benchmarks are explicitly chemistry oriented. What I understood from his most recent information is that the Compaq (formerly DEC) Alpha processors currently offer the best performance. For more details I refer to his material published at http://www.cse.dl.ac.uk/Activity/DISCO+921 and the links therein. Huub ======================================================================== Huub van Dam E-mail: h.j.j.vandam@dl.ac.uk CCLRC Daresbury Laboratory phone: +44-1925-603362 Daresbury, Warrington fax: +44-1925-603634 Cheshire, UK WA4 4AD ======================================================================== --------------------------------------------------------------- The Alpha is a RISC CPU. What other RISC CPU did you mean? The Alpha will have excellent performance on QC apps, as will other RISC CPUs which have high floating point and memory bandwidth. Lately high-end Intel and AMD chips have had high performance too, but I think the latest alphas have a specFP95 of something like 60-80 while the latest Intels are more like 30-40. Memory bandwidth is another issue entirely, since it also depends on the backplane bandwidth of the system. Dave Dave From chemistry-request@server.ccl.net Fri Jul 14 10:59:36 2000 Received: from bico-de-lacre.iqm.unicamp.br (bico-de-lacre.iqm.unicamp.br [143.106.51.234]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA32652 for ; Fri, 14 Jul 2000 10:59:16 -0400 Received: by bico-de-lacre.iqm.unicamp.br (Postfix, from userid 1001) id 2AF6319CB; Fri, 14 Jul 2000 11:58:52 -0300 (EST) MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14703.10924.103937.616604@bico-de-lacre.iqm.unicamp.br> Date: Fri, 14 Jul 2000 11:58:52 -0300 (EST) From: Ataualpa Albert Carmo Braga To: Matt Challacombe Cc: CHEMISTRY@ccl.net Subject: Re: CCL:Stability of 1GHz AMD/Linux X-Mailer: VM 6.75 under Emacs 20.3.1 Reply-To: atabraga@iqm.unicamp.br Sender: atabraga@iqm.unicamp.br X-URL: http://www.iqm.unicamp.br Hi, i know peoples than using Linux (slackware) very well with AMD CPUs. Bud using FreeBSD (i guess) the results are better. There is a machine with K7 (Athlon) 700, with scsi HD, running Gaussian98 and Gamess99 BETTER than a Pentium 3 850 (Coopermine/scsi HD)! Ata. on Thursday, 13 Jul 2000 17:16:01, Matt Challacombe wrote: > Hi, > > I'm curious to here anyones experience with high clockspeed AMD > CPUs running LINUX, especially the stability of this platform > running G98 compiled with PGI compilers. > > Thanks, Matt > > +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > + Matt Challacombe, Ph.D. http://www.t12.lanl.gov/~mchalla/ + > + Los Alamos National Laboratory email: mchalla@t12.lanl.gov + > + Theoretical Division pager: (505) 949-0096 + > + Group T-12, Mail Stop B268 phone: (505) 665-5905 + > + Los Alamos, New Mexico 87545 fax: (505) 665-3909 + > + + > + "The secret to mountain biking is pretty simple. The slower you go + > + the more likely it is you'll crash." -- Julie Furtado + > +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > -- Ataualpa Albert Carmo Braga atabraga@iqm.unicamp.br http://www.iqm.unicamp.br From chemistry-request@server.ccl.net Fri Jul 14 12:47:45 2000 Received: from aquarius.ime.eb.br (aquarius.ime.eb.br [200.20.120.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA00457 for ; Fri, 14 Jul 2000 12:47:42 -0400 Received: from epq.ime.eb.br (epq.ime.eb.br [200.20.120.217]) by aquarius.ime.eb.br (8.9.1a/8.9.1) with ESMTP id NAA24967 for ; Fri, 14 Jul 2000 13:54:36 -0300 Received: from EPQ/SpoolDir by epq.ime.eb.br (Mercury 1.47); 14 Jul 00 13:47:22 -0200 Received: from SpoolDir by EPQ (Mercury 1.47); 14 Jul 00 13:47:15 -0200 From: "Teodorico de Castro Ramalho" Organization: IME To: chemistry@ccl.net Date: Fri, 14 Jul 2000 13:47:08 -2:00 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Calcule of the thermodynamics properties of complexs Priority: normal Message-ID: <1E284F2985@epq.ime.eb.br> Hi, I am carrying through calculation of thermodynamic properties of complexes of zinc and cadmium, using the PC Spartan Pro that calculates these properties from the vibracionais frequencias of the complexes. It would like to know, if possible, which are the computational methods of calculation for the thermodynamic properties and in the coordination composite case which would be most trustworthy. It would like if possible references. Thanks Teodorico C. Ramalho Military Insitute of engineering Group of Spectroscopy