From owner-chemistry@ccl.net Sun Dec 31 12:44:01 2006 From: "Trond SAUE tsaue-,-chimie.u-strasbg.fr" To: CCL Subject: CCL: REHE2007 March 21-25, Relativistic Effects in Heavy Elements, France Message-Id: <-33314-061219103441-4989-qkiEDHrzjA25aWLFjFIheA ~ server.ccl.net> X-Original-From: "Trond SAUE" Sent to CCL by: "Trond SAUE" [tsaue!^!chimie.u-strasbg.fr] The conference Relativistic Effects in Heavy Elements - REHE 2007 is held March 21- 25 2007 at Domaine St Jacques near Strasbourg, France. The REHE conference is held every second year and is a central meeting point for scientists interested in relativistic quantum chemistry. The 2007 edition provides an update of recent developments in the field with particular emphasis on relativity beyond diatomics, that is the application of relativstic methods to large systems, as exemplified by current challenges in lanthanide and actinide chemistry. Focus will also be on new relativistic Hamiltonians, magnetic properties and excited states Please check our web site http://quantique.u-strasbg.fr/rehe2007 for more details. Best regards, Trond Saue Laboratoire de Chimie Quantique Institut de Chimie de Strasbourg UMR 7177 CNRS/Universit Louis Pasteur Institut Le Bel 4, rue Blaise Pascal 67000 STRASBOURG tl: +33(0)3 90 24 13 01 fax: +33(0)3 90 24 15 89 Email: tsaue-$-chimie.u-strasbg.fr Web: http://quantique.u-strasbg.fr/saue/saue DIRAC: http://dirac.chem.sdu.dk/ From owner-chemistry@ccl.net Sun Dec 31 13:50:00 2006 From: "Yann Tambouret yannpaul]|[chem.bu.edu" To: CCL Subject: CCL:G: G03 Force Constants, Units of Message-Id: <-33315-061218171030-9146-hfbQIQA7ww8bXQiv1u9l6Q]*[server.ccl.net> X-Original-From: "Yann Tambouret" Sent to CCL by: "Yann Tambouret" [yannpaul[a]chem.bu.edu] I'm trying to pull out the Hessian matrix from a G03 Freq calculation. To do this, I use the P option to get more info, then there is a section labeled: Force constants in Cartesian coordinates: This section is the lower triangle of the Hessian, right? To test my theory, I tried to recalculate the normal modes and relevant information listed above this block. My test failed and now I'm trying to figure out why. It could be a units issue: Does anyone know the units of this block? When the normal modes are listed, their force constants are listed in mDyne/A, so this 'Cartesian' block is the same right? The Cartesian elements are then not mass weighted, correct? My test may have also failed because I'm not diagonalizing the matrix correctly... While looking for a solution to my question on this list, I came across the following post, which explains another method for extracting the Hessian and which I'll resort to if I can't fix this attempt: http://www.ccl.net/chemistry/resources/messages/2005/10/03.007-dir/ Any help with the above g03 questions would be greatly appreciated. -Yann From owner-chemistry@ccl.net Sun Dec 31 16:59:01 2006 From: "Christoph Weber weber()scripps.edu" To: CCL Subject: CCL: Linux for dual dual-core machines Message-Id: <-33316-061218192233-14069-+O5bHRkP2PIE/t9xEH7EHA(-)server.ccl.net> X-Original-From: Christoph Weber Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed MIME-Version: 1.0 Sent to CCL by: Christoph Weber [weber||scripps.edu] Smart advice and very insightful to boot! We do the same here, and with a fair amount of success. Linux is not like Irix or Solaris where things are/were stable for long periods of time. Forget software vendors' "supported" distros and use whatever runs your target software, as judged and validated by you. Christoph Andrew D. Fant fant]^[pobox.com wrote: > As someone who juggles these kind of issues for my job on a regular basis, I > disagree. On the last cluster we set up, I took all the applications we were > expected to run and made a matrix of the supported Linux distributions. In the > end, there were none that were officially supported by all the vendors. And > what do you do when the latest security patch, which is mandated by your > facility NOC to maintain connection to the LAN and Internet is a "non-supported > configuration"? > > Pick whichever current and currently supported distro you feel you are most > comfortable with and can be most productive with, and stick to your guns with > the vendors. Of course you know to cross-validate your results after any major > upgrade anyway or system migration anyway, and with only one exception, I've > found the ISV's to be willing to at least hear the problem and try to help with > the proviso that they can drop the problem if it really IS your distribution not > working. I've even have a couple ask for information about Gentoo when they > find out that I am using it so that they can better support it, because they > know that people do use it. In any case, most Linux vendors with clue ship a > mixture of static binaries and their own shared object tree for anything that is > beyond the LSB spec. I've actually had more problems with them shipping too > many shared libraries that my system already provides than my not having one in > the right version already installed. > > Andy -- | Dr. Christoph Weber Sen. Applications Specialist | Research Computing, TPC21 858-784-9869 (phone) | The Scripps Research Institute 858-784-9301 (FAX) | La Jolla CA 92037-1027 weber{:}scripps.edu | http://www.scripps.edu/~weber/ "The average human has about one breast and one testicle." - From Statistics 101 From owner-chemistry@ccl.net Sun Dec 31 20:37:01 2006 From: "Xavier Assfeld Xavier.Assfeld*cbt.uhp-nancy.fr" To: CCL Subject: CCL: conversion - electric field gradient Message-Id: <-33317-061218122943-25843-9N2ibROBQDE+5nCBqjQjIg_+_server.ccl.net> X-Original-From: "Xavier Assfeld" Sent to CCL by: "Xavier Assfeld" [Xavier.Assfeld ~ cbt.uhp-nancy.fr] Hey, what is the "atomic unit" of electric field gradient? Is it Bohr^-3 ? Thanx