From kozelka@citi2.fr Sun Jun 23 11:55:58 1996 Received: from galaad.citi2.fr for kozelka@citi2.fr by www.ccl.net (8.7.5/950822.1) id LAA01435; Sun, 23 Jun 1996 11:02:39 -0400 (EDT) Received: from bisance.citi2.fr by galaad.citi2.fr; (5.65/1.1.8.2/20Jun94-0455PM) id AA08254; Sun, 23 Jun 1996 17:03:04 +0200 Received: by bisance.citi2.fr (5.0/SMI-SVR4) id AA21803; Sun, 23 Jun 1996 17:02:24 --100 From: kozelka@citi2.fr (JirKa Kozelka) Message-Id: <9606231502.AA21803@bisance.citi2.fr> Subject: DFT with ECP's To: chemistry@www.ccl.net Date: Sun, 23 Jun 1996 17:02:24 +0200 (MET DST) Cc: John_Beckerle@quickmail.clemson.edu X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear netters: some time ago I asked the following question: ***** Hello readers, recently, several CCL members asked about using effective core potentials in DFT calculations. They were advised to the recent article by Russo et al. (J.Phys.Chem.1995,1705). In this paper, DFT calculations using HF-derived ECP's were compared with all-electron calculations. (SORRY, THE REFERENCE SHOULD BE J.Phys.Chem.1995, 17085) I do not understand one point: For both approaches, the authors utilized a common all-electron basis set. It is not clear to me how one can use ECP's together with an all-electron basis. Since ECP calculations treat only valence electrons explicitely, the procedure of using ECP's with an all-electron basis set looks to my simple mind like filling valence electrons into core orbitals. Could one of the quantum chemistry professionals show me where I am making a mistake? Thanking you in advance, Jirka Kozelka kozelka@citi2.fr fax: ++331-42-86-83-87 ****** I have received the following two answers: ****** ANSWER 1 Dear Jirka Kozelka: The employment of all electron basis set with ECP does not invoke the problem you mentioned because there are some projection operators in the ECP so that the valence electrons cannot collapse into core region. Actually the all-electron basis need not to be used for ECP calculations but be employed to make a reasonable comparison between all-electron and ECP calculations without the problem due to the use of the different basis set having different quality. Hope this give some help to you. Sincerely yours, Sang Yeon Lee. sylee@sorak.kaist.ac.kr ****** ANSWER 2 Hi, This is a rather save way in ECP vs. all-electron benchmark comparisons of making sure that your ECP valence basis and the all-electron basis you want to compare are really identical in the valence space. If your ECP works properly, you cannot get any significant population of the core-like basis functions, as the ECP projector will prevent the filling of core orbitals. Obviously, however, this procedure is not what you want to do for production work, as then your ECP approximation does not provide any savings in computational resources ;-) (on the contrary, one has to compute additional ECP integrals that run over the whole all-electron basis) Hope this helps. Regards, Martin Kaupp ------------------------------------------------------------------ | Dr. Martin Kaupp | | Max-Planck-Institut fuer Festkoerperforschung, | | Heisenbergstrasse 1, D-70569 Stuttgart, Germany, | | Tel.: country-code+711/689-1532 | | Fax.: country-code+711/689-1562 | | email: kaupp@vsibm1.mpi-stuttgart.mpg.de | | | | and Institut fuer Theoretische Chemie, Universitaet Stuttgart, | | Pfaffenwaldring 55, D-70569 Stuttgart, Germany | | Tel.: country-code+711/685-4399 | | Fax.: country-code+711/685-4442 | | http://www.theochem.uni-stuttgart.de/~kaupp/ | ------------------------------------------------------------------ ******* I thank both contributors for their replies. In some discussions I had since, I have been warned that using HF orbital basis sets for DFT calculations does not warrant resonable results. I would appreciate any comment of collegues who have experience with HF or DFT calculations on 3rd row transition elements. Jirka Kozelka From kras@nmr1.ioc.ac.ru Sun Jun 23 16:56:04 1996 Received: from mephisto.chem.uic.edu for kras@nmr1.ioc.ac.ru by www.ccl.net (8.7.5/950822.1) id QAA02306; Sun, 23 Jun 1996 16:39:37 -0400 (EDT) Received: from mephisto by mephisto.chem.uic.edu via SMTP (940816.SGI.8.6.9/930416.SGI.AUTO) for id PAA06545; Sun, 23 Jun 1996 15:44:30 -0700 Sender: toli@nmr1.ioc.ac.ru Message-ID: <31CDC8CD.15FB@nmr1.ioc.ac.ru> Date: Sun, 23 Jun 1996 15:44:29 -0700 From: Anatoli Krassavine Organization: U. of Illinois at Chicago X-Mailer: Mozilla 2.01 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Re: CCL:rasmol for sgi X-URL: http://www.ccl.net/ccl/welcome.html Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Paul Heelis wrote: > > Does anyone know of a source for Rasmol that is executable directly on > a SGI indigo under irix 5.3? Hi, Sorry, but what do you mean by "executable directly"? I downloaded, what I believe to be standart 2.6 beta 1 distribution from ftp://marlin.bio.umass.edu/pub/shareware/rasmol/betatest/2.6/RasMol26.tar.gz I experienced no problems with compiling/running it on my SGI Indigo2 IRIX 5.3. Hope it would be of any help, Sincerely, Toly -- ______________________________________________________________________ Anatoli O. Krassavine \ My ChemSymphony applet is awarded the kras@nmr1.ioc.ac.ru / coveted COOL rating by GAMELAN and TOP 5% toli@mephisto.chem.uic.edu \ WebApplet by JARS! / http://mc.ioc.ac.ru/mc2/viewer/index.htm \ http://www.ch.ic.ac.uk/java/chemviewer/ ______________________________________________________________________ Looking to be hired: Java/Java Script/Perl/CGI programming & ^^^^^^^^^^^^^^^^^^^ WWW site design ______________________________________________________________________ Program which works properly 90% of the time is 100% useless! ______________________________________________________________________ From owner-chemistry@ccl.net Fri Jun 21 16:30 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id QAA23596; Fri, 21 Jun 1996 16:30:29 -0400 (EDT) Received: from cressida.mis.amat.com for branch@acetsw.amat.com by bedrock.ccl.net (8.7.5/950822.1) id QAA02054; Fri, 21 Jun 1996 16:30:28 -0400 (EDT) Received: from cressida.mis.amat.com (daemon@localhost) by cressida.mis.amat.com (8.6.12/8.6.12) with ESMTP id NAA19410; Fri, 21 Jun 1996 13:16:51 -0700 Received: from romeo.mis.amat.com (romeo.mis.amat.com [152.135.118.219]) by cressida.mis.amat.com (8.6.12/8.6.12) with ESMTP id NAA19406; Fri, 21 Jun 1996 13:16:50 -0700 Received: from cvd17 ([152.135.245.177]) by romeo.mis.amat.com with SMTP (1.37.109.16/16.2) id AA292589695; Fri, 21 Jun 1996 13:41:35 -0700 Date: Fri, 21 Jun 1996 13:28:59 -0700 (PDT) From: "Michael A. Branch" X-Sender: branch@cvd17 To: xxx Cc: chemistry@ccl.net Subject: Re: CCL:info requried In-Reply-To: <261@trading.trading.khi.erum.com.pk> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 3937 Status: RO On Fri, 21 Jun 1996, xxx wrote: > MY QUESTION TO YOUR ANSWERS ARE AS FOLLOWS:- > > Q.1 WHAT HARM CAN URANIUM DO TO THE EXPOSED HUMAN BODY? Damage from uranium is typically in the form of ionizing radiation. This is electromagnetic energy that is strong enough to remove an electron from a molecule. Continued exposure to this type (beta, gamma) radiation can cause anywhere from sunburn to more serious skin diseases and even death. Genetic mutation is also possible (cancer, etc). > Q.2 WHAT DISCEASES ARE CAUSED BY RADIOACTIVE ELEMENTS? Cancer is one, various skin diseases is another. The skin problems can be as minor as sunburn to very serious burns. Alpha emitters, which are radioactive element that decay by emitting an alpha particle, are particularly harmful if ingested. Radon gas is a good example. Radon decays to Radium, which is an alpha emitter. The radon has a chance, once it is breated in, to decay into radium. If this happens in the lung the radium (a solid) will stay in the lung, unless it decays to something else. The alpha emitter, once inside the body, damages cell tissue by bombarding it with the alpha particles. Alpha particles are He++ ions. The alpha radiation is not very damaging outside the body. The cell damage can turn to cancer. Gamma radiation is high energy and, if available at high enough energy levels, is dangerous. The same is true of beta radiation. Beta particles are electrons. Gamma radiation is analogous to microwave energy. It is caused by energetic decay of the excited nucleus. The energy levels are determined with quantum mechanics based on spin and angular momentum. These types of calculations require advanced mathematics. > Q.3 WHAT IS HEAVY WATER AND HOW IT IS MADE? Heavy water is deuterium oxide. It is the same chemical compound as regular water. In fact, one out of 1024 water molecules contain a deuterium atom in place of hydrogen! You drink deuterium with all water! Deuterium is hydrogen-2. It has one neutron and one proton in it's nucleus. It is not radioactive. Hydrogen has one other isotope, tritium. It is radioactive (half life 12 yrs) and is not naturally occuring. Tritum has one proton and two neutrons in it's nucleus. Heavy water can be made by isotopic distillation, which is what is done at Savanah River. Newer forms of separation, such as isotopic centrifuges, recently become available. The distillation scheme is probably most popular. Heavy water can not be separated from normal water with chemical procedures. > Q.4 WHAT IS PLOTONIUM? Plutonium is element 94. It is not naturally occuring. It is made in breeder reactors using uranium as fuel. It is very radioactive and very poisionous. The isotopes of interest are Pu-239 and Pu-241, with a primary use as a reactor fuel. Plutonium is used for high enrichment applications as it is easier to purify than uranium 235. > > SPELLING ERRORS ARE REGRETTED AS I AM POOR IN SPELLINGS I understand. I keep a small dictionary on my desktop. > > ANXIOUSLY WAITING FOR YOUR ANSWERS > S.A.RAHEEM > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: owner-chemistry@ccl.net > -- Original Sender From: Address: tradrep@trading.khi.erum.com.pk > 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 > > I hope this helps, Mike --------------------------------------------------------- Michael A. Branch "I turn big problems into Process Engineer, HDP-CVD little problems." Applied Materials, Inc. (408) 563-0689 Santa Clara, CA 95051 mbranch@hammerhead.eecs.berkeley.edu --------------------------------------------------------- From owner-chemistry@ccl.net Fri Jun 21 05:51 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id FAA20105; Fri, 21 Jun 1996 05:50:59 -0400 (EDT) Received: from rulway.leidenuniv.nl for frits@chemde4.leidenuniv.nl by bedrock.ccl.net (8.7.5/950822.1) id FAA18944; Fri, 21 Jun 1996 05:50:57 -0400 (EDT) Received: from chemde4.LeidenUniv.nl by rulway.leidenuniv.nl with SMTP id AA20254 (5.67b/IDA-1.5 for <@RULWAY.LEIDENUNIV.NL:chemistry@ccl.net>); Fri, 21 Jun 1996 11:50:42 +0200 Received: by chemde4.leidenuniv.nl (920330.SGI/920502.SGI) for @RULWAY.LEIDENUNIV.NL:jeff@elmer.bnpi.com id AA27645; Fri, 21 Jun 96 11:51:36 +0200 Date: Fri, 21 Jun 96 11:51:36 +0200 From: frits@chemde4.leidenuniv.nl (Frits Daalmans) Message-Id: <9606210951.AA27645@chemde4.leidenuniv.nl> To: Subject: Re: CCL:Want software for Plackett Burman design Cc: chemistry@ccl.net Content-Type: text Content-Length: 1038 Status: RO >Precedence: bulk > >We are looking for software, for either a PC or a Unix workstation, which is >capable of doing a Plackett Burman design. By searching the network we have >found 3 possibilities. These are called DOE-PC IV, Design-Ease, and >EXPERtIMENTAL DESIGN. If you have used any of these packages could you let >us know what you think of them. If you have used any other programs which you >have liked and which can do Plackett Burman designs we would also like to >know about them. > >Jeff Saxe >jeff@bnpi.com I found the following references in Box, Hunter & Hunter's "Statistics for Experimenters" (p. 398): R.L Plackett, J.P Burman, "The design of optimum multifactorial experiments", Biometrika, 33 (1946), p. 305 G.E.P Box, K.B. Wilson, "On the experimental attainment of optimum conditions", Roy. Stat. Soc., Ser. B, 13 (1951), p. 1 Greetings, Frits Daalmans Frits Daalmans OIO Conformational Analysis Gorlaeus Laboratoria Leiden, The Netherlands E-mail: frits@chemde4.leidenuniv.nl Tel: [+31] (0)71-5274505 From qojskd@uscmail.usc.es Sun Jun 23 13:36 EDT 1996 Received: from uscmail.usc.es for qojskd@uscmail.usc.es by www.ccl.net (8.7.5/950822.1) id NAA01843; Sun, 23 Jun 1996 13:36:32 -0400 (EDT) Received: from [193.144.74.64] (qojskd.usc.es) by uscmail.usc.es (5.67b/1.34) id AA18718; Sun, 23 Jun 1996 19:39:09 +0200 Date: Sun, 23 Jun 1996 19:39:09 +0200 Message-Id: <199606231739.AA18718@uscmail.usc.es> From: "F. Javier Sardina" To: CHEMISTRY@www.ccl.net Subject: Freeware for NMR processing Mime-Version: 1.0 X-Mailer: POPmail 2.3b5 Content-Type: text/plain; charset="us-ascii" Content-Length: 2262 Status: RO Dear netters: It is a pleasure to announce that version 3.2.0 of the NMR processing program SwaN-MR is available, as a compressed-self-expanding file , (via anonymous ftp) from the following repositories: qobrue.usc.es directory /ftp/pub/nmr/SwaN_MR_320 www.ccl.net directory /pub/chemistry/software/MAC/Swan-NR Or from the following gopher server: gopher://www.ccl.net:73/11/software/MAC/Swan-NR Please visit the SwaN-MR WWW home-page at: http://qobrue.usc.es/jsgroup/swan/SWANHOME.html SwaN-MR is a FREEWARE program for the Macintosh (with FPU) and PowerMac. It processes and analyzes NMR spectra (1D to 4D, from Varian: XL, VXR, Gemini, Unity. Bruker: AC, AM, AMX. 20-bit files: Nicolet. Binary files: GE, MacFID and Chemagnetics. ASCII files: real part of transformed spectra). It is also very useful in annotating, printing and presenting spectra. The program has been written by: Dr. Giuseppe Balacco MENARINI RICERCHE s.p.a. Via Sette Santi, 3 I-50131 Firenze ITALY phone: 39 55 56 80 339 fax: 39 55 56 80 419 e-mail: qobala@usc.es In order to use SwaN-MR you need to write a SIGNED AND DATED LETTER (no fax or e-mail messages) to Dr. Balacco requesting a LICENSE. There is no fee for the license. The program's capabilities include: Weighting (9 different window functions) FFT up to 256K points (real, complex, hypercompex, etcI) Phase Correction (1 manual and 2 automatic options) Magnitude representation Baseline Correction (6 options, including 5th degree polynomials and trigonometric series) BasePlane correction Integration (manual and automatic in 1 and 2 dimensions) Least Squares Fitting (to Lorentzian or Gaussian functions) Quanto-mechanical simulations Fast Linear Prediction Digital Solvent Suppression T1 calculation (inversion recovery) Spectral Editing (algebraic addition and much more) Symmetrization Spectral simulation (up to 9 non-equivalent 1/2 spins -40 in total-) AND MANY MORE... Happy NMR processing. F. Javier Sardina Phone:34-81-563100 Ext 14249 Departamento de Quimica Organica Fax: 34-81-595012 Universidad de Santiago de Compostela E-mail: qojskd@usc.es 15706 Santiago de Compostela SPAIN http://qobrue.usc.es/jsgroup/js-eng.html From vam@kon.icp.ac.ru Mon Jun 17 11:36 EDT 1996 Received: from kon.icp.ac.ru for vam@kon.icp.ac.ru by www.ccl.net (8.7.5/950822.1) id LAA27699; Mon, 17 Jun 1996 11:36:42 -0400 (EDT) Received: (vam@localhost) by kon.icp.ac.ru (8.6.12/8.6.5) id TAA00539; Mon, 17 Jun 1996 19:30:21 +0400 Date: Mon, 17 Jun 1996 19:30:21 +0400 From: Victor Anisimov Message-Id: <199606171530.TAA00539@kon.icp.ac.ru> To: chemistry@www.ccl.net, to-355@kon.icp.ac.ru Subject: Re: CCL:M:Summary on MOPAC memory requirement Content-Type: text Content-Length: 1414 Status: RO >what FORTRAN compiler are you using under FreeBSD? Is >it f2c or g77? I've experienced problems with both. >g77 is still in it's infancy and f2c has 'kludgy' macros >for some of the FORTRAN calls. The error message looks >like not enough main memory. I use f2c and only going to test g77 in a near future. Compilling of MOPAC and GAMESS go very smoothly whithout errors. I had to comment time operators only, because of their absence in f2c. Are you shure you have enough virtual space to run your applications ? As far as I can judge an application runs in virtual memory and it can detect it is on main memory or in swap. Kernel itself take decision to put memory pages into main memory or into swap and this process is under exlusive control of operational system. That is why application can't demand special sort of memory and theoretically it must run under any size of main memory if you have enough summary virtual space. Victor. ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ *** Institute of Chemical Physics in Chernogolovka *** * Russian Academy of Sciences * * Dr. Victor M. Anisimov * * senior chemist * *** vam@kon.icp.ac.ru *** ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ From owner-chemistry@ccl.net Wed Jun 19 12:14 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id MAA11015; Wed, 19 Jun 1996 12:13:59 -0400 (EDT) Received: from UMSLVMA.UMSL.EDU for wwelsh@jinx.umsl.edu by bedrock.ccl.net (8.7.5/950822.1) id MAA13747; Wed, 19 Jun 1996 12:13:57 -0400 (EDT) Received: from admiral.umsl.edu by UMSLVMA.UMSL.EDU (IBM VM SMTP V2R2) with TCP; Wed, 19 Jun 96 11:15:26 CDT Received: from [134.124.76.179] by admiral.umsl.edu (5.4R3.10) id AA10436; Wed, 19 Jun 1996 11:13:56 -0500 Message-Id: <9606191613.AA10436@admiral.umsl.edu> X-Sender: wwelsh@jinx.umsl.edu X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Date: Wed, 19 Jun 1996 11:13:31 -0500 To: chemistry@ccl.net From: wwelsh@jinx.umsl.edu (William Welsh) Subject: crystal structure of metallic copper Content-Type: text/plain; charset="us-ascii" Content-Length: 376 Status: RO Dear CClers: Can someone out there send me information on the crystal structure of metallic copper (Cu) to enable me to build the lattice. I do not have access to the Inorganic Structural Database. Even a reference to a publication giving the crystal-cell data would be very helpful. Thanks in advance ... Bill Welsh Dept. of Chemistry Univ. of Missouri-St. Louis From chris@houseware.com.ar Sun Jun 23 23:56:03 1996 Received: from internet.houseware.com.ar for chris@houseware.com.ar by www.ccl.net (8.7.5/950822.1) id XAA05222; Sun, 23 Jun 1996 23:01:26 -0400 (EDT) Received: from BBS by internet.houseware.com.ar (NTMail 3.01.03) id fa001773; Mon, 24 Jun 1996 00:01:08 +0000 Message-ID: <31CE3DDF.4570@houseware.com.ar> Date: Mon, 24 Jun 1996 00:03:59 -0700 From: Christian Schmiegelow X-Mailer: Mozilla 2.01 (Win16; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Fire Extinguishers X-URL: file:///C|/CHRIS96/SCIENCE/CHEMISTR/EM1.HTM Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Fire Extinguishers Hi I am working on a science project in which we have to make a fire extinguisher out of water, backing soda and vinegar and it all worked ok but I also needed to do some research about the reactions involved in it and the equations and all information you have abou it.