>From vale@opium.q1.fcen.uba.ar Tue Feb 18 15:59 EST 1997 Received: from opium.q1.fcen.uba.ar for vale@opium.q1.fcen.uba.ar by www.ccl.net (8.8.3/950822.1) id PAA28251; Tue, 18 Feb 1997 15:59:24 -0500 (EST) Received: (from vale@localhost) by opium.q1.fcen.uba.ar (8.6.12/8.6.9) id PAA02787; Tue, 18 Feb 1997 15:37:54 +0300 Date: Tue, 18 Feb 1997 15:37:54 +0300 (GMT+0300) From: Valeria Molinero To: CHEMISTRY-REQUEST@www.ccl.net Subject: pentium-PRO 200 Message-ID: Dear Netters: I would appreciate some information regarding the performance of a pentium-PRO 200 MHz processors compared with pentium 166MHz and pentium 200 MHz. In particular we are interested in running M.D. and ab-initio codes in fortran under linux. Thank you very much, Valeria. >From parviz@ENH.NIST.GOV Tue Feb 18 14:12 EST 1997 Received: from ENH.NIST.GOV for parviz@ENH.NIST.GOV by www.ccl.net (8.8.3/950822.1) id OAA27385; Tue, 18 Feb 1997 14:12:34 -0500 (EST) Received: from h178076 (h178076.nist.gov) by ENH.NIST.GOV (PMDF V5.0-5 #10952) id <01IFKBIR9HU800BD4F@ENH.NIST.GOV> for chemistry-request@www.ccl.net; Tue, 18 Feb 1997 14:12:00 -0400 (EDT) Date: Tue, 18 Feb 1997 14:07:09 -0500 From: Parviz Subject: spin density X-Sender: parviz@mailserver.nist.gov To: chemistry-request@www.ccl.net Message-id: <01IFKBIRCZ8200BD4F@ENH.NIST.GOV> 1. What are: (a) Total atomic spin densities (b) Fermi contact analysis (atomic units) generated by GAUSSIAN-94 program? 2. Is it possible to get (a) from (b)? best wishes, parviz ---------------------------------------------- Parviz Hassanzadeh Physical and Chemical Properties Division National Institute of Standards and Technology Gaithersburg, MD 20899 phone: 301-975-2501 fax: 301-975-3670 e-mail: parviz@enh.nist.gov ---------------------------------------------- From ccl@www.ccl.net Mon Feb 17 11:30:15 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA16143; Mon, 17 Feb 1997 10:57:46 -0500 (EST) Received: from cit.enscm.fr for gabriele@palladium.enscm.fr by bedrock.ccl.net (8.8.3/950822.1) id KAA18315; Mon, 17 Feb 1997 10:57:41 -0500 (EST) Received: from palladium.enscm.fr by cit.enscm.fr (AIX 4.1/UCB 5.64/4.03) id AA12646; Mon, 17 Feb 1997 16:54:39 +0100 Received: from palladium (localhost [127.0.0.1]) by palladium.enscm.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id RAA12622 for ; Mon, 17 Feb 1997 17:03:45 +0100 Sender: gabriele@palladium.enscm.fr Message-Id: <33088161.446B@palladium.enscm.fr> Date: Mon, 17 Feb 1997 17:03:45 +0100 From: Gabriele VALERIO Organization: Ecole Nationale Superieure de Chimie de Montpellier X-Mailer: Mozilla 3.0Gold (X11; I; IRIX64 6.2 IP21) Mime-Version: 1.0 To: chemistry@ccl.net Subject: summary: Palladium basis set Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL members, a few days ago I posted the following message: > I am looking for an extended gaussian basis set for Pd. Any hint? I > already checked the EMSL GAUSSIAN BASIS SET repository, but > unfortunately with no success. Here is a summary of the replies I got. Thanks to Valentin P. Ananikov, John Waite, Kai-hua Xiang, Nathalie Godbout, and Mariusz Klobukowski. **1*************************** From: "Ananikov V.P" Dear Gabriele, You may look to the MOLPRO homepage : http://tcpc.bham.ac.uk/molpro/ and search MOLPRO basis set library: http://tcpc.bham.ac.uk/molpro/basisform.html I am also interesting in extended basis sets for Pd and Pt, please send me the useful information obtained or prepare a summary to CCL. best wishes, Valentin. **2************************* From: John Waite Hi Gabriele, Where is the EMSL Gaussian Basis Set Repository, from where can I get information about it - finding and submitting basis sets? Below is an optimized Pd triple zeta set: Pd (18S13P7D) SCF OPT + 1F MP2 OPT. SINGLET S S 1 1.0 8.621460384597691D+06 1.0 S 1 1.0 1.309884464679060D+06 1.0 S 1 1.0 3.040148132150895D+05 1.0 S 1 1.0 8.809818319986472D+04 1.0 S 1 1.0 2.943026930706009D+04 1.0 S 1 1.0 1.088990150399932D+04 1.0 S 1 1.0 4.351264179972321D+03 1.0 S 1 1.0 1.848376963019725D+03 1.0 S 1 1.0 8.203798914957901D+02 1.0 S 1 1.0 3.851217378511015D+02 1.0 S 1 1.0 1.899873385156761D+02 1.0 S 1 1.0 7.951988924568433D+01 1.0 S 1 1.0 3.892553407046360D+01 1.0 S 1 1.0 1.939244230000000D+01 1.0 S 1 1.0 7.725099799999997D+00 1.0 S 1 1.0 4.677798499760055D+00 1.0 S 1 1.0 1.226530374757458D+00 1.0 S 1 1.0 5.246318707764111D-01 1.0 P 1 1.0 1.908505359495027D+04 1.0 P 1 1.0 4.521563997749495D+03 1.0 P 1 1.0 1.466855809009791D+03 1.0 P 1 1.0 5.589906820047312D+02 1.0 P 1 1.0 2.357194170000000D+02 1.0 P 1 1.0 1.061586260000000D+02 1.0 P 1 1.0 4.997684662304399D+01 1.0 P 1 1.0 2.396134399999999D+01 1.0 P 1 1.0 1.130140800000000D+01 1.0 P 1 1.0 5.407817494846679D+00 1.0 P 1 1.0 2.320187413910158D+00 1.0 P 1 1.0 1.016362748810741D+00 1.0 P 1 1.0 3.936718366948669D-01 1.0 D 1 1.0 2.127518451218833D+02 1.0 D 1 1.0 6.234838154727529D+01 1.0 D 1 1.0 2.244739693888320D+01 1.0 D 1 1.0 8.544904320686590D+00 1.0 D 1 1.0 3.125323179255520D+00 1.0 D 1 1.0 1.060813992479790D+00 1.0 D 1 1.0 2.855955909260930D-01 1.0 F 1 1.0 1.071167344384120D+00 1.0 Best wishes, John **3*********************** From: Kai-hua Xiang Is ECP basis sets useful for you? Please try "SBKJC VDZ ECP". Best Regards! **4*********************** From: Nathalie Godbout Bonjour Gabriele, Il existe une base de type DZVP pour le palladium dans la banque de donnee EMSL. Je ne sais pas si elle te sera utile puisque je ne sais pas a quel niveau de theorie tu comptes faire le calcul. Celle dont je te parle a ete optimisee dans le formalisme de la theorie de la fonctionnelle de la densite au niveau LSD (Local Spin Density). Bien qu'elle soit de type DZVP, tu pourrais la decontracter pour tes besoins et en faire une TZVP, QZVP etc. N'hesite pas a me contacter a nouveau si tu as d'autres questions. Nathalie Godbout **5*********************** From: Mariusz Klobukowski Reference: S. Huzinaga, M. Klobukowski, Chem Phys Lett 212 (1993) 260 - 264 "Well-tempered Gaussian basis sets for the calculation of matrix Hartree-Fock wavefunctions" PD 1S (25S,20P,17D ; 27 ZETAS) WT FORMULA 6 Total energy Potential energy Kinetic energy 2-electron energy -4937.920897 -9875.843750 4937.922850 1895.362200 Virial (Pot/Kin) -1.999999605 Orbital symmetry 1s 2s 3s Energy -873.31575 -127.96640 -24.208948 Exponent 1: 1s 0.13062629E+09 0.43399291E-06 -0.13949388E-06 -0.60175397E-07 2: 1s 27498757. 0.23082352E-05 -0.74168213E-06 -0.31977630E-06 3: 1s 6605763.6 0.12955651E-04 -0.41646503E-05 -0.17967941E-05 4: 1s 1794880.2 0.59940673E-04 -0.19261900E-04 -0.83044012E-05 5: 1s 546036.04 0.24257643E-03 -0.78013789E-04 -0.33663388E-04 6: 1s 183890.14 0.86389850E-03 -0.27792366E-03 -0.11982500E-03 7: 1s 67732.003 0.27564314E-02 -0.88939040E-03 -0.38401422E-03 8: 1s 26948.965 0.79789472E-02 -0.25865005E-02 -0.11160715E-02 9: 1s 11441.836 0.21153222E-01 -0.69485528E-02 -0.30084067E-02 10: 1s 5124.1663 0.51306476E-01 -0.17277400E-01 -0.74918729E-02 11: 1s 2395.1302 0.11199370 -0.39817812E-01 -0.17436644E-01 12: 1s 1157.6121 0.21015796 -0.82688583E-01 -0.36628119E-01 13: 1s 573.94929 0.30822085 -0.14764484 -0.67581532E-01 14: 1s 290.00944 0.29122984 -0.19108460 -0.91507997E-01 15: 1s 148.55907 0.12723210 -0.88046748E-01 -0.46938033E-01 16: 1s 76.835850 0.14107354E-01 0.27789179 0.17940377 17: 1s 40.001056 0.10826853E-02 0.56377076 0.49460923 18: 1s 20.914449 -0.48323655E-03 0.30924718 0.35383547 19: 1s 10.964768 0.30072810E-03 0.40811351E-01 -0.41018248 20: 1s 5.7578601 -0.27688622E-03 0.29095595E-02 -0.75226855 21: 1s 3.0263932 0.17893902E-03 -0.66840331E-03 -0.21745919 22: 1s 1.5914853 -0.11026157E-03 0.31531488E-03 -0.16470146E-01 23: 1s 0.83711076 0.63909154E-04 -0.29701958E-03 0.44928900E-05 24: 1s 0.44035951 -0.26853460E-04 0.10016186E-03 -0.13196845E-02 25: 1s 0.23165830 0.64953464E-05 -0.27628142E-04 0.18449617E-03 Orbital symmetry 4s Energy -3.5871889 Exponent 1: 1s 0.13062629E+09 0.24699522E-07 2: 1s 27498757. 0.13126951E-06 3: 1s 6605763.6 0.73749207E-06 4: 1s 1794880.2 0.34090459E-05 5: 1s 546036.04 0.13816976E-04 6: 1s 183890.14 0.49192351E-04 7: 1s 67732.003 0.15762412E-03 8: 1s 26948.965 0.45830247E-03 9: 1s 11441.836 0.12353490E-02 10: 1s 5124.1663 0.30798065E-02 11: 1s 2395.1302 0.71745644E-02 12: 1s 1157.6121 0.15122848E-01 13: 1s 573.94929 0.28037472E-01 14: 1s 290.00944 0.38392648E-01 15: 1s 148.55907 0.20015108E-01 16: 1s 76.835850 -0.79443245E-01 17: 1s 40.001056 -0.23461035 18: 1s 20.914449 -0.17890777 19: 1s 10.964768 0.24517423 20: 1s 5.7578601 0.74536031 21: 1s 3.0263932 0.20158440 22: 1s 1.5914853 -0.61047809 23: 1s 0.83711076 -0.60494533 24: 1s 0.44035951 -0.18889412 25: 1s 0.23165830 -0.20061858E-01 Orbital symmetry 2p 3p 4p Energy -118.53093 -20.374129 -2.3299733 Exponent 1: 2p 183890.14 0.45164213E-05 0.20293574E-05 -0.78683602E-06 2: 2p 67732.003 0.17060077E-04 0.75432193E-05 -0.28952988E-05 3: 2p 26948.965 0.86748624E-04 0.39034043E-04 -0.15143090E-04 4: 2p 11441.836 0.35071994E-03 0.15585339E-03 -0.59966559E-04 5: 2p 5124.1663 0.13379482E-02 0.60272953E-03 -0.23363714E-03 6: 2p 2395.1302 0.46270202E-02 0.20752007E-02 -0.80050262E-03 7: 2p 1157.6121 0.14809625E-01 0.67570579E-02 -0.26234160E-02 8: 2p 573.94929 0.42853995E-01 0.19785618E-01 -0.76759157E-02 9: 2p 290.00944 0.10931455 0.52473102E-01 -0.20553695E-01 10: 2p 148.55907 0.22654259 0.11348797 -0.44691481E-01 11: 2p 76.835850 0.34413901 0.18497960 -0.74204102E-01 12: 2p 40.001056 0.30545852 0.14316773 -0.54634744E-01 13: 2p 20.914449 0.11767075 -0.13108042 0.73669045E-01 14: 2p 10.964768 0.14134291E-01 -0.46591587 0.25939695 15: 2p 5.7578601 0.80583511E-03 -0.42724392 0.27089351 16: 2p 3.0263932 -0.27978605E-04 -0.11227888 -0.14381109 17: 2p 1.5914853 -0.43277032E-04 -0.10856630E-01 -0.46767569 18: 2p 0.83711076 -0.30738973E-04 0.21058205E-03 -0.40990441 19: 2p 0.44035951 -0.48976264E-05 -0.83615122E-03 -0.15886298 20: 2p 0.23165830 -0.50003329E-05 0.81206862E-04 -0.35444587E-01 Orbital symmetry 3d 4d Energy -13.363283 -0.33590912 Exponent 1: 3d 2395.1302 0.10914032E-03 0.32840930E-04 2: 3d 1157.6121 0.30392375E-03 0.89872075E-04 3: 3d 573.94929 0.15989174E-02 0.48235654E-03 4: 3d 290.00944 0.61095912E-02 0.18284155E-02 5: 3d 148.55907 0.22033385E-01 0.66786304E-02 6: 3d 76.835850 0.65335244E-01 0.19874792E-01 7: 3d 40.001056 0.15955012 0.49443837E-01 8: 3d 20.914449 0.28272376 0.86138132E-01 9: 3d 10.964768 0.35065063 0.10144552 10: 3d 5.7578601 0.25793448 0.35472612E-01 11: 3d 3.0263932 0.84925535E-01 -0.14271665 12: 3d 1.5914853 0.11747247E-01 -0.28392514 13: 3d 0.83711076 0.31531558E-03 -0.30825596 14: 3d 0.44035951 0.40453627E-03 -0.25075407 15: 3d 0.23165830 -0.18622170E-03 -0.17403025 16: 3d 0.12186891 0.99089915E-04 -0.86315939E-01 17: 3d 0.64111928E-01 -0.29171739E-04 -0.33599139E-01 end of summary **************** I would give another reference I know: the Stuttgart basis set (http://www.theochem.uni-stuttgart.de). And here is the www address of the EMSL GAUSSIAN BASIS SET repository: http://www.emsl.pnl.gov:2080/forms/basisform.html Gabriele -- Dr. Gabriele VALERIO Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique UMR 5618 ENSCM-CNRS Ecole Nationale Superieure de Chimie Tel: 33-4-67144396 8, rue de l'Ecole Normale Fax: 33-4-67144349 34296 Montpellier cedex 5 (FRANCE) mailto:gabriele@palladium.enscm.fr From qocruces@usc.es Mon Feb 17 15:31:43 1997 Received: from uscmail.usc.es for qocruces@usc.es by www.ccl.net (8.8.3/950822.1) id PAA18965; Mon, 17 Feb 1997 15:08:55 -0500 (EST) Received: from qobrue.usc.es.usc.es (qobrue.usc.es) by uscmail.usc.es (5.67b/1.34) id AA07755; Mon, 17 Feb 1997 21:08:48 +0100 Message-Id: <1.5.4.32.19970217200804.00699f88@uscmail.usc.es> X-Sender: qocruces@uscmail.usc.es X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 17 Feb 1997 21:08:04 +0100 To: chemistry@www.ccl.net From: Jacobo Cruces Subject: Freeware for NMR data processing on PowerMacs It is a pleasure to announce that version 3.3.1 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_323 ftp.uniovi.es directory /pub1/Mac/nmr 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 For more information visit the SwaN-MR WWW home-page at: http://qobrue.usc.es/jsgroup/Swan/Home.htm SwaN-MR is a FREEWARE program for the 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, etc) 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: 34-81-591085 Departamento de Quimica Organica 34-81-563100. Ext 14234 Universidad de Santiago de Compostela Fax: 34-81-595012 or 34-81-591091 15706 Santiago de Compostela e-mail: qojskd@usc.es SPAIN http://qobrue.usc.es/jsgroup/Js-eng.html Jacobo Cruces Colado Department of Organic Chemistry University of Santiago de Compostela Avda. de las Ciencias s/n 15706 SPAIN e-mail: qocruces@uscmail.usc.es From nick@cherwell.com Tue Feb 18 14:24:03 1997 Received: from duct.mail.pipex.net for nick@cherwell.com by www.ccl.net (8.8.3/950822.1) id NAA27100; Tue, 18 Feb 1997 13:36:33 -0500 (EST) Received: from cherwell.com by duct.mail.pipex.net with SMTP (PP); Tue, 18 Feb 1997 18:24:19 +0000 Received: from mersey.cherwell.com by cherwell.com (4.1/SMI-4.1) id AA15855; Tue, 18 Feb 97 18:24:46 GMT Message-Id: <3.0.1.32.19970218182241.006bd868@cherwell.com> X-Sender: nick@cherwell.com X-Mailer: Windows Eudora Light Version 3.0.1 beta 4 (32) Date: Tue, 18 Feb 1997 18:22:42 +0000 To: CHEMISTRY@www.ccl.net From: Nick Lynch Subject: ChemSymphony java application Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Cherwell Scientific are pleased to announce ChemSymphony version 2. ChemSymphony is a platform-independent set of interactive JAVA applets that allows 3-D molecular structures to be easily incorporated into HTML documents. The structures can be manipulated in real time, rendered in a variety of styles, and edited by the user. An evaluation copy and further details are available from our web site: http://www.cherwell.com/cherwell We would like to thank CCL members for beta testing this version of ChemSymphony, and for their continued help. This message is also being posted to chemweb and sci.chem, apologies for any cross postings. If you have any questions about ChemSymphony, please let us know Best wishes Nick --- --- Dr Nick Lynch | e-mail: nick@cherwell.com Commissioning Editor | Phone: +44 (0)1865 784812 Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com/cherwell --- --- From chpajt@bath.ac.uk Wed Feb 19 02:24:09 1997 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id CAA02023; Wed, 19 Feb 1997 02:13:07 -0500 (EST) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Wed, 19 Feb 1997 07:07:30 +0000 Date: Wed, 19 Feb 1997 07:07:24 +0000 (GMT) From: A J Turner To: Taisung Lee cc: CHEMISTRY Subject: Re: CCL:Summary & change of the question: simple way to measure delocalization In-Reply-To: <199702181839.NAA11513@chem.duke.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I think the debate between delocalised and distributed comes up to start with we were discussing charges systems and charge delocalisation. C6H6 and C6H12 are not charged and have very little partial charge distribution and so delocalisation and not shift the charge about. It is the migration of charge via delocalisation that was of interest, and thus delocalisation was correct :-) Best wishes Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From jenninaj@mh.uk.sbphrd.com Wed Feb 19 03:24:11 1997 Received: from phinet.sbphrd.com for jenninaj@mh.uk.sbphrd.com by www.ccl.net (8.8.3/950822.1) id CAA02350; Wed, 19 Feb 1997 02:53:40 -0500 (EST) Received: from hbu037.ha.uk.sbphrd.com by phinet.sbphrd.com; (5.65v3.0/1.1.8.2/06Mar95-1250PM) id AA05361; Wed, 19 Feb 1997 02:53:11 -0500 Received: from hgu117.ha.uk.sbphrd.com (hgu117.ha.uk.sbphrd.com [139.136.157.117]) by hbu037.ha.uk.sbphrd.com (8.8.3/8.8.3/sbphrd/mh/961125) with ESMTP id HAA27774 for ; Wed, 19 Feb 1997 07:53:10 GMT Received: from localhost (jenninaj@localhost) by hgu117.ha.uk.sbphrd.com (8.8.3/8.8.3/sbphrd/clnt/961125) with SMTP id HAA04376 for ; Wed, 19 Feb 1997 07:53:10 GMT X-Authentication-Warning: hgu117.ha.uk.sbphrd.com: jenninaj owned process doing -bs Date: Wed, 19 Feb 1997 07:53:09 +0000 (GMT) From: Andy Jennings To: Comp-Chem-List Subject: Re: CCL:Macromodel .out file->catalyst format? In-Reply-To: <3309B72D.6488@portal.vpharm.com> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have looked at babel for this conversion but it only seems to read single conformers from an out file...not all conformers as desired. Thanks for the suggestion though. Andy ============================================================ Andy Jennings - SmithKline Beecham Pharmaceuticals Phone: +44 (0) 1279 627682 Fax: +44 (0) 1279 627685 > > You should be able to convert a macromodel .out file to a .sdf (mdl > format) and import into catalyst. Babel can perform the conversion. > You can get a copy of Babel from > ftp://joplin.biosci.arizona.edu/pub/Babel or from the computational > chemistry archives (software/BABEL directory, i think). > > hope this helps, > matt > > -- > ----------------------------------------------------------------------- > Matthew Stahl, Ph.D., Vertex Pharmaceuticals, mstahl@portal.vpharm.com > 130 Waverly St., Cambridge, MA 02139 "Illegitimi Non Carborundum" > Voice: (617) 577-6000 Fax: (617) 577-6400 > ----------------------------------------------------------------------- > A mathematician is a machine for converting coffee into theorems. > From qibvigap@lg.ehu.es Wed Feb 19 05:24:18 1997 Received: from lgsx01.lg.ehu.es for qibvigap@lg.ehu.es by www.ccl.net (8.8.3/950822.1) id EAA03196; Wed, 19 Feb 1997 04:40:30 -0500 (EST) Received: from lgdx02.lg.ehu.es by lgsx01.lg.ehu.es (4.1/4.7 ) id AA07804; Wed, 19 Feb 97 10:39:32 GMT Received: by lgdx02.lg.ehu.es (5.65/4.7) id AA15705; Wed, 19 Feb 1997 10:48:06 GMT Date: Wed, 19 Feb 1997 10:48:05 +0000 (WET) From: Pablo Vitoria Garcia X-Sender: qibvigap@lgdx02 To: ccl Subject: (Summary): Some questions about MK, CHELP and CHELPG in G94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Following this, the answers I got to the questions stated below. Thank you very much to all who responded. ------------------------------------------------------------------- (1) I understand that RMS and RRMS measure the agreement of the fitting procedure. But, are they internal to each method (MK, CHELP or CHELPG) or can they be compared? I mean, if I calculate ESP fitted charges with the three methods mentioned, can I assume that the best fit is the one with the lowest RMS? (2) Does it make any sense to constrain the ESP calculated charges to fit the dipole moment for CHARGED molecules? I am not sure about it, since the dipole moment value depends on the choice of origin for non-neutral molecules. Thanks a lot for your help Pablo ***************************************************************** From hinsen@ibs.ibs.frWed Feb 19 10:39:11 1997 Date: Fri, 14 Feb 1997 18:52:47 +0100 From: Konrad Hinsen That is no problem, as long as you use the same origin consistently. On the other hand, you normally don't have to constrain the dipole, because it gets reproduced very well from the ESP fit. Even the total charge normally gets reproduced rather well - the reason for constraining it that it is often important to reproduce it exactly, to ensure overall charge neutrality of a system. ***************************************************************** From jeremy@med.su.oz.auWed Feb 19 10:39:22 1997 Date: Sun, 16 Feb 1997 18:59:43 +1100 (EST) From: Jeremy R Greenwood No answer to your question, but while we're on the subject: I'm keen to find ways of interpreting dipole moment of a series of anions, in conjunction with looking at the way a series of carboxylate bioisosteres interact with a charged or strongly polar receptor of unknown structure. I know the *value* depends on the choice of origin, but what about the *direction* of the dipole vector? Can this be used as an indicator of the way in which an anion will prefer to align in a local field, or does it too depend on coordinate choice? Also, are there well-established experimental techniques for measuring dipole direction, as opposed to value? Thanks, Jeremy ***************************************************************** From dew01@xray5.chem.louisville.eduWed Feb 19 10:39:31 1997 Date: Mon, 17 Feb 1997 12:24:05 -0500 From: "Donald E. Williams" Dear Pablo: It would not be correct to blindly assume that PD charges with the lowest rms are best. The main reason is the differing choices of grids for the MEP. Generally the rms (and rrms) is higher if grid points are chosen closer to the molecule. -Donald Williams ******************************************************************* Date: Sat, 15 Feb 97 10:40:10 NFT From: chipot@host9.lctn.u-nancy.fr Subject: Fitted charges Hola! Pablo: To answer your to questions regarding ESP charges, first the `RMSD' re- flects the ability of the fitted charges to reproduce the surrounding electrostatic potentials. It is nothing else than the functional: 2 1/2 { 1/N Sum [ V(SCF) - Sum (q_i/r_pi) ] } p i If your potential can be easily fitted by point charges, than the RMSD will be rather small. If, however, there is a non-negligible contribu- tion of atomic moments of higher orders, than the RMSD will increase. Second, constraining the fit to reproduce the dipole of a charged spe- cies does not make sense. For such species, the dipole moment depends on the orientation of the system. Besides and by and large, I never saw any advantage to add such constraints. It unnecessarily biases your fit which, if your potential is evaluated correctly, should be okay without any other constraint than the simple q_total - Sum q_i = 0. i You can look at a few refs. from us, which cover the above: - Chipot, C., Maigret, B., Rivail, J.L. and Scheraga, H.A., J. Phys. Chem., 1992, 96, 10276 - Angyan, J.G. and Chipot, C., Int. J. Quantum Chem., 1994, 52, 17 - Chipot, C. and Angyan, J.G., GRID Version 3.0: Point Multipoles Deri- ved From Molecular Electrostatic Properties, 1994, 14, QCPE No. 655, (Version 3.1 currently available) I hope this helps... Best regards, Chris ***************************************************************** -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lgdx02.lg.ehu.es Phone: +34 4 4647700 Ext. 2450 -------------------------------------------------------------------------------- From KRUGER@che.und.ac.za Wed Feb 19 06:24:17 1997 Received: from Raven.und.ac.za for KRUGER@che.und.ac.za by www.ccl.net (8.8.3/950822.1) id FAA03533; Wed, 19 Feb 1997 05:44:50 -0500 (EST) Received: from che.und.ac.za (ChemFS1.ChE.und.ac.za [146.230.128.46]) by Raven.und.ac.za (8.8.3/8.7.3) with ESMTP id MAA08765 for ; Wed, 19 Feb 1997 12:44:34 +0200 (SAT) Received: from CHEMENG/SpoolDir by che.und.ac.za (Mercury 1.21); 19 Feb 97 12:43:38 +0200 Received: from SpoolDir by CHEMENG (Mercury 1.21); 19 Feb 97 12:43:25 +0200 From: "Mr HG Kruger" Organization: University of Natal - Durban To: chemistry@www.ccl.net Date: Wed, 19 Feb 1997 12:43:21 SAST Subject: About Artificial Intelligence X-Confirm-Reading-To: "Mr HG Kruger" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Message-ID: <2847E7E575B@che.und.ac.za> Dear CCLers, Below is my origional question. I am trying to get background information on Artificial Intelligence. Review articles explaining a bit about the philosophy and principles as well as available software. I will summarise the answers. ___________________________________________________ Thanks a lot for the people that responded. Their message follow below: Date sent: Tue, 04 Feb 1997 10:17:47 +0000 From: Thierry Hanser Organization: ICAMS To: Mr HG Kruger Subject: Re: CCL:About Artificial Intelligence Hi, Well, here is a domaine specific introduction to AI in chemistry: Application of Artificial Intelilligence in Chemistry H.M. Cartwright Oxford Science Publications (Oxford Chemistry Primer) -- === Thierry Hanser mailto:thierry@mi.leeds.ac.uk === -- ICAMS Tel : 0113 233 65 97 (work) -- -- School of Chemistry Home: 71 Wensley rd LS72LS Leeds (UK) -- === University of Leeds Tel : 0113 ??? ?? ?? (home) === Date sent: Tue, 4 Feb 1997 11:54:57 +0100 From: nila@solidmr.kun.nl (Niels van der Laag) To: KRUGER@che.und.ac.za Subject: Re: CCL:About Artificial Intelligence Hi, In my education we had a topic about Neural Networks/AI. I've two papers of it, however I'haven't read it for a long time. But it helped me started, so I think it will help you too. Smits et.al, Chemometrics and Intelligent Laboratory Systems, 22 (1994) 165-189. De Weijer et.al., Chemometrics and Intelligent Laboratory Systems, 16 (1992), 77-86. The title of the first article (by Smits et.al) is: "Using artificial neural networks for solving chemical problems, Part 1 Multi-layer feed-forward networks" The title of the second is: "Neural Networks used as soft-modelling technique for quantitave description of the relation between physical structure and mechanical properties of (ethylene terephtalate) yarns. Furthermore the analytical chemistry department of our university works on neural networks applied to (analytical) chemical problems. I suggest to look at their WWW-pages (http://www-cac.sci.kun.nl/cac/). I hope this is helpful. Greetings Niels +----------------------------------------------------------+ | Niels J. van der Laag | | Student Computational Chemistry | | Dept. of Physical Chemistry (Solid State NMR) | | University of Nijmegen | | Toernooiveld 1, NL-6525 ED Nijmegen, Netherlands | | phone: ++31-24-3653112 email: nila@solidmr.kun.nl | | nielsl@sci.kun.nl | +----------------------------------------------------------+ Date sent: Tue, 4 Feb 1997 10:00:08 -0500 (EST) From: Andy Dustman To: Mr HG Kruger Subject: Re: CCL:About Artificial Intelligence On Tue, 4 Feb 1997, Mr HG Kruger wrote: > I am trying to get background information on Artificial Intelligence. > Review articles explaining a bit about the philosophy and > principles as well as available software. Here's what's on my bookshelf, though it may be out of date: Winston, P.H. "Artificial Intelligence, 2nd ed", 1984, Addison-Wesley. Tanimoto, S.L. "The Elements of Artificial Intelligence", 1987, Computer Science Press. Rumelhart, D.E., and McClelland, J.L. "Parallel Distributed Processing: Explorations into the Microstructure of Cognition. Vol 1: Foundations. Vol 2: Psychological and Biological Models", 1986, MIT Press. The first two are probably the better ones for background information, though they will not be up-to-date on available software. -- Andy Dustman / Computational Center for Molecular Structure and Design / UGA You can have my PGP public key by sending mail with subject "send file key". You can have my PGP secret key when you pry it out of my cold, dead neurons. http://charon.chem.uga.edu/~andy mailto:andy@CCMSD.chem.uga.edu <}+++< Date sent: Wed, 5 Feb 1997 09:55:44 +0100 From: "Edward S. Blurock" To: KRUGER@che.und.ac.za Subject: Re: CCL:About Artificial Intelligence >>>>> HG Kruger writes: Dear Gert: There are many standard texts on AI. One of the classic (but old) texts is 'Artificial Intelligence' by Nilsson. In a certain sense the newer ones are based on these. My AI course (see my homepage for links) is based on a combination of theory and p As for AI software, the best collection of PD software is the CMU Artificial Intelligence Repository http://www.cs.cmu.edu/Groups/AI/html/repository.html It has collected just about everything (including doco) hope this helps blurock Date sent: Thu, 6 Feb 1997 18:54:45 +0100 From: Frank Herrmann To: KRUGER@che.und.ac.za Subject: Re: CCL:About Artificial Intelligence Dear Gert Kruger, I don't know any review articles, but I am a bit used to AI from studying computer science. The main areas in AI are: expert systems (mycin - medical diagnosis) knowledge representation (frames, scripts) natural language understanding (computer linguistics, weizenbaums eliza) cognitive science (society of mind:marvin minsky) automated theorem proovers (logic programming, prolog) computer chess (neural networks and genetic algorithms) I don't know specific software (depends on application area) but the common programming languages are LISP,PROLOG and SMALLTALK. These languages focus on symbolic computation instead of numeric computation. Lisp programs can modify themselves since there is no distinction between program and data (all lists). A key word is object oriented programing (classes instances). I think the philosophy of AI is to model human thinking and to see information processing as symbol manipulation rather than number crunching. A "typical" AI program is one where the programer cannot predict its behavior or explain what it is doing right now. This is because AI programming is more telling how to do things than what to do. Small anekdote: There is a project called psych or so. A program is fed with a lot of everyday information and is supposed to develop a kind of "common sense". It has been said that the program asked the "instructors" surprising questions. Silly questions on the first glance, nobody could explain how the program generated this question and from what data. Only when the program had to explain why it is a question for it than the instructors had to admit that it was logical (but still silly). so much for AI in a nutshell Regards, -- --------------------------------------------------------------------- Frank Herrmann, Computer Scientist, PhD Student Institute of Parallel and Distributed High-Performance Systems (IPVR) University of Stuttgart Breitwiesenstrasse 20-22 D-70565 Stuttgart (Germany) Tel: (49) 711-7816-358, FAX: (49) 711-7816-250 email: Frank.Herrmann@informatik.uni-stuttgart.de http://www.informatik.uni-stuttgart.de/ipvr/bv/personen/herrmann.html Date sent: Fri, 7 Feb 1997 14:44:29 +0100 From: Frank Herrmann To: KRUGER@che.und.ac.za Subject: Re: CCL:About Artificial Intelligence Dear Gert, This is what I understood: You have one molecule and associated experimental data (e.g. spectra). Then you look for other molecules in databases (also associated spectra) that correlate best (kind of similarity). To do this on a symbolic level, you have to extract features from the continues spectra. Then you need rules that deduce a classification >from the features. If you can both extract features and rules than you can use Prolog to proove the theorem that a molecule is of a specific type. Or you use neural nets to automatically (and implicitly) detect features and rules. Then you need a training set of examples. You need pairs of structures with a known correlation or similarity. After training the net you can feed your target molecule and (one after another) the database molecules to get a similarity value. Unfortunately, this is not very related to my work, so I cannot provide you with literature or software hints. But if you want to try neural nets, our departement developed the SNNS (Stuttgart neural net simulator) that is publicly available. The homepage of my collegue contains a link to download it: http://www.informatik.uni-stuttgart.de/ipvr/bv/personen/mache.html hope this helps, Regards, -- --------------------------------------------------------------------- Frank Herrmann, Computer Scientist, PhD Student Institute of Parallel and Distributed High-Performance Systems (IPVR) University of Stuttgart Breitwiesenstrasse 20-22 D-70565 Stuttgart (Germany) Tel: (49) 711-7816-358, FAX: (49) 711-7816-250 email: Frank.Herrmann@informatik.uni-stuttgart.de http://www.informatik.uni-stuttgart.de/ipvr/bv/personen/herrmann.html Date sent: Fri, 7 Feb 1997 14:44:29 +0100 From: Frank Herrmann To: KRUGER@che.und.ac.za Subject: Re: CCL:About Artificial Intelligence Dear Gert, This is what I understood: You have one molecule and associated experimental data (e.g. spectra). Then you look for other molecules in databases (also associated spectra) that correlate best (kind of similarity). To do this on a symbolic level, you have to extract features from the continues spectra. Then you need rules that deduce a classification >from the features. If you can both extract features and rules than you can use Prolog to proove the theorem that a molecule is of a specific type. Or you use neural nets to automatically (and implicitly) detect features and rules. Then you need a training set of examples. You need pairs of structures with a known correlation or similarity. After training the net you can feed your target molecule and (one after another) the database molecules to get a similarity value. Unfortunately, this is not very related to my work, so I cannot provide you with literature or software hints. But if you want to try neural nets, our departement developed the SNNS (Stuttgart neural net simulator) that is publicly available. The homepage of my collegue contains a link to download it: http://www.informatik.uni-stuttgart.de/ipvr/bv/personen/mache.html hope this helps, Regards, -- --------------------------------------------------------------------- Frank Herrmann, Computer Scientist, PhD Student Institute of Parallel and Distributed High-Performance Systems (IPVR) University of Stuttgart Breitwiesenstrasse 20-22 D-70565 Stuttgart (Germany) Tel: (49) 711-7816-358, FAX: (49) 711-7816-250 email: Frank.Herrmann@informatik.uni-stuttgart.de http://www.informatik.uni-stuttgart.de/ipvr/bv/personen/herrmann.html __________________________________________________________ Dr HG Kruger, Dept Chemistry, University of Natal, PO Box 18091, Dalbridge 4014, Durban, South Afica Tel +27-31-2602181 Fax +27-31-2603091 Email kruger@che.und.ac.za __________________________________________________________ From boufer@cennas.nhmfl.gov Wed Feb 19 09:24:14 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id IAA04662; Wed, 19 Feb 1997 08:25:25 -0500 (EST) Received: (from boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) id IAA00502 for chemistry@www.ccl.net; Wed, 19 Feb 1997 08:25:25 -0500 (EST) From: Ahmed Bouferguene Message-Id: <199702191325.IAA00502@cennas.nhmfl.gov> Subject: DZ and TZ for H and N? To: chemistry@www.ccl.net Date: Wed, 19 Feb 1997 08:25:25 -0500 (EST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi everybody, I am looking for the screening constants of SLATER ORBITALS for a Double Zeta , Triple Zeta and may be for a more extended atomic basis set. Thankx. From herrmann@hermes.informatik.uni-stuttgart.de Wed Feb 19 09:40:21 1997 Received: from ifi.informatik.uni-stuttgart.de for herrmann@hermes.informatik.uni-stuttgart.de by www.ccl.net (8.8.3/950822.1) id JAA04937; Wed, 19 Feb 1997 09:18:48 -0500 (EST) Date: Wed, 19 Feb 1997 15:18:17 +0100 Message-Id: <199702191418.PAA13511@odysseus.informatik.uni-stuttgart.de> Received: by odysseus.informatik.uni-stuttgart.de; Wed, 19 Feb 1997 15:18:17 +0100 From: Frank Herrmann To: chemistry@www.ccl.net Subject: global energy minimum structures of small molecules Dear Netters, I look for GLOBAL ENERGY MINIMUM structures of small molecules. I want to build them from coordinates or dihedral angles. By small I mean about the size of met-enkephaline (5 residues) or bigger. I am not interested in experimental structures (xray,nmr) but in structures generated by ENERGY MINIMIZATION (any method) of empirical, semiempirical or higher level force fields. I am especially interested in vacuum calculations (no solvent or special dielectricity constant) preferably using the AMBER force field. I am most interested in peptides but also in other kinds of small molecules. Thanx for your time, -- --------------------------------------------------------------------- Frank Herrmann, Computer Scientist, PhD Student Institute of Parallel and Distributed High-Performance Systems (IPVR) University of Stuttgart Breitwiesenstrasse 20-22 D-70565 Stuttgart (Germany) Tel: (49) 711-7816-358, FAX: (49) 711-7816-250 email: Frank.Herrmann@informatik.uni-stuttgart.de http://www.informatik.uni-stuttgart.de/ipvr/bv/personen/herrmann.html From jkl@ccl.net Wed Feb 19 10:24:14 1997 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.8.3/950822.1) id JAA05255; Wed, 19 Feb 1997 09:56:46 -0500 (EST) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.3/950822.1) id JAA09991; Wed, 19 Feb 1997 09:56:44 -0500 (EST) Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id JAA01081; Wed, 19 Feb 1997 09:56:42 -0500 (EST) Received: from highscreen.int.pan.wroc.pl for nissen@highscreen.int.pan.wroc.pl by bedrock.ccl.net (8.8.3/950822.1) id NAA23638; Mon, 17 Feb 1997 13:58:11 -0500 (EST) Received: from [156.17.85.46] (b8p111.int.pan.wroc.pl [156.17.85.46]) by highscreen.int.pan.wroc.pl (8.6.11/8.6.9) with SMTP id UAA26988 for ; Mon, 17 Feb 1997 20:05:02 +0100 From: "Barbara Nissen-Sobocinska" Message-Id: <81905.nissen@highscreen.int.pan.wroc.pl> To: chemistry@www.ccl.net Subject: 97.09.06 Int. School on Excited States and Transition Elements Date: Mon, 17 Feb 97 19:54:23 CST Preliminary Announcement 4th International School on Excited States of Transitions Elements 6-12 September 1997 Wroclaw-Duszniki Zdroj organized by Institute for Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw Department of Chemistry, Wroclaw University Institute of Physics, Technical University of Wroclaw Programme Committee C.D. Flint (London, UK) Chairman G. Boulon (Lyon, France), R. Reisfeld (Jerusalem, Israel), W. Strek (Wroclaw, Poland), A.P. Voitovich (Minsk, Belarus) The fourth International School is a continuation of the series of highly succesful triennial meetings (Ksiaz Castle-1988, Karpacz-1991, Kudowa Zdroj 1994) held in Poland under the auspices of the Polish Academy of Sciences and the State Committee for Scientific Research of Poland. General Information The school aims to provide by pleanary lectures a broad overview of the current state of the art in the theory and practical applications of optical phenomena in the rare earth and transition metal elements. Contributed lectures will emphasize the most recent developments. There will be poster sessions directed towards problems still in the course of solution. The following areas will be emphasized: nanometric structures activated fibers nonlinear phenomena in crystals active sol-gel glasses vibronic interactions luminescent sensors new laser materials Scientific Programme The scientific programme of the School will consist of the invited plenary and contributed lectures, oral presentations and poster sessions. Language Lectures will be presented in English. No translation service will be provided. Plenary speakers who have confirmed their participation up to now Marco Bettinelli, Instituto Policattedra, Universita di Verona, Italy Victor I. Baranovski, Chemistry Faculty, St.Petersburg State University, Russia Michael Dolg, Nachwuchsgruppe Quantenchemie, Max-Planck-Inst. fuer Physik Komplexer Systems, Dresden, Germany Robert Denning, Inorganic Chemistry Laboratory Oxford University,UK Colin D. Flint, Department of Chemistry, Birkbeck College University of London, UK Jose Garcia Sole, Dept. Fisica De Materiales, Universidad Autonoma De Madrid, Spain Andreas Hauser, Departement de Chimie Physique, Universite de Geneve, Switzerland Jorma Holsa, Department of Chemistry, University of Turku, Finland Franciszek Kaczmarek, Institute of Physics, Adam Mickiewicz University, Poznan, Poland Thomas Luxbacher, Institut fuer Physikalische und Theoretische Chemie, Technische Universitaet Graz, Austria Oscar L.Malta, Departamento De Quimica Fundamental, Universidade Federal De Pernambuco, Recife, Brasil Andries Meijerink, Debye Institute, University Utrecht, The Netherlands Maurizio Montagna, Dip. Fisica, Universita di Trento, Italy Renata Reisfeld, Dept.Inorganic and Analytical Chemistry, The Hebrew University of Jerusalem, Jerusalem,Israel Thomas Schoenherr, Institut fuer Theoretische Chemie, Heinrich-Heine-Universitaet Dusseldorf, Germany AlexanderVoitovich, Institute of Molecular and Atomic Physics, Academy of Sciences of Belarus, Minsk, Belarus William M. Yen, Department of Physics and Astronomy, University of Georgia, USA Hartmut Yersin, Insitut fuer Physikalische und Theoretische Chemie, Germany Address for Correspondence: Dr Barbara Nissen-Sobocinska ESTE97 Secretary Institute for Low Temperature and Structure Res. Polish Academy of Sciences, P.O. Box 937 PL 50-950 Wroclaw, Poland tel: 48-71-3435021 fax: 48-71-441029 e-mail: nissen@highscreen.int.pan.wroc.pl School Fee The School Fee is 300 USD for participants (for students and accompanying persons 200 USD) and should be paid into the account: Institute for Low Temperature and Structure Research Polish Academy of Sciences Conference ESTE'97 bank WBK SA O/Wroclaw No. 10901522-3551-128-00-0787 School fee includes registration transport from Wroclaw to Duszniki Zdroj, accommodation, breakfast, lunch and dinner at Duszniki Zdroj, abstracts, conference proceedings, and social events. A bus will be provided from Wroclaw to Duszniki Zdroj in the afternoon of 6th September 1997 and for the return to Wroclaw on 12th September. Duszniki Zdroj is one of the largest health and holiday centres in Central Sudetes Mountains-south-west Poland. It is surrounded by the steep forested slopes of the mountains and hills which for centuries have been very attractive for tourism and rest. 4th International School on Excited States of Transition Elements Preliminary registration form Family Name . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . First Name(s) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Title and Position Affiliation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . Country . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Telephone . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Fax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . E-mail . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I am going to participate at ESTE '97 Yes / No I will be probably accompanied by . . . . person(s) I wish to present an oral presentation: I wish to present a poster on: Preliminary title: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ESTE'97 News Last day information on the ESTE'97 are available on World Wide Web server in Internet address: http://www.int.pan.wroc.pl/este97.htm Related Conferences The timing of ESTE'97 is coordinated with the Sixth International Conference on Luminescent Materials which is a part of Paris Joint International Meeting to be held 31 August - 5 September 1997 in Paris and with the International Conference on f Elements ICFE3 to be held 14-19 September 1997 in Paris, France. From elewars@alchemy.chem.utoronto.ca Wed Feb 19 11:24:15 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id LAA05833; Wed, 19 Feb 1997 11:20:13 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id LAA20390 for chemistry@www.ccl.net; Wed, 19 Feb 1997 11:20:11 -0500 (EST) Date: Wed, 19 Feb 1997 11:20:11 -0500 (EST) From: "E. Lewars" Message-Id: <199702191620.LAA20390@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: REFERENCES TO REARRANGEMENT 1997 Feb 19 Hello, Does anyone have any references to theoretical or experimental work on the cyclopropanylidene to allene rearrangement? .. C \ / \ / \ / C ----- C -------> C==C==C / \ / \ Thanks E. Lewars ========================== From deumens@qtp.ufl.edu Wed Feb 19 12:24:17 1997 Received: from qtp.ufl.edu for deumens@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id LAA05946; Wed, 19 Feb 1997 11:31:12 -0500 (EST) Received: from zwart by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id LAA09580; Wed, 19 Feb 1997 11:31:12 -0500 Date: Wed, 19 Feb 1997 11:30:41 -0500 (EST) From: Erik Deumens Reply-To: Erik Deumens Subject: List of applications To: chemistry@www.ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: prGKuxfQSsjwZ07OtFr1IA== X-Mailer: dtmail 1.2.0 CDE Version 1.2_14 SunOS 5.6 sun4u sparc Is there a list of all computational chemistry and condensed matter software with proper references published somewhere in one place? Please reply to me, as I am not on this list. Thanks, Erik +--------------------------------------------------------------------+ | Dr. Erik Deumens | | Director of Computing | | Institute for Theory and Computation | | in Molecular and Materials Sciences | | Department of Chemistry Department of Physics | | | | Quantum Theory Project deumens@qtp.ufl.edu | | Williamson Hall 359 | | University of Florida (352)392-6980 | | Gainesville, Florida 32611-8435 FAX (352)392-8722 | +--------------------------------------------------------------------+ From berriz@chasma.harvard.edu Wed Feb 19 13:24:17 1997 Received: from chasma.harvard.edu for berriz@chasma.harvard.edu by www.ccl.net (8.8.3/950822.1) id NAA06813; Wed, 19 Feb 1997 13:09:52 -0500 (EST) Received: by chasma.harvard.edu (AIX 3.2/UCB 5.64/4.03) id AA15669; Wed, 19 Feb 1997 13:09:20 -0500 Date: Wed, 19 Feb 1997 13:09:20 -0500 From: berriz@chasma.harvard.edu (Gabriel Berriz) Message-Id: <9702191809.AA15669@chasma.harvard.edu> To: chemistry@www.ccl.net Subject: HELP: setting up Alpha workstation farm Hello, all. This question is addressed to people (sysadmins, &c.) with experience setting up Alpha workstations for a computational chemistry laboratory. Our lab decided to purchase several new workstations, including 4 Alpha 500/500 clones. Through our university, we can get a special deal on Digital UNIX software (not including the DEC Base OS). The catch is that no one in our lab has any experience whatsoever with setting up an Alpha system, or with DEC products in general; in particular, we don't know what specific software items are essential or desirable for the kind of work we do here. Since we write our own code, we will need typical programming tools (C and Fortran90 compilers, debuggers, lint, make, profiler, &c.), but looking at the list of software we have (cf. below), it is not always readily apparent what items correspond to these needs. We could try to decipher the meaning in Digitalese of names such as "Cohesion Team/SEE Integ UNIX AXP", but we fear that, without first-hand experience with this software line, there would be a significant likelihood that we would fail to recognize an item that we really should have. (It has happened all-to-often to us in the past that we have purchased software or hardware that was missing some important component--e.g. CD ROM--, because we hadn't realized that it was, in fact, an option; we call it "the letter q for the keyboard is an extra option" phenomenon). Hence, we think it is best to get the advice of those CCL readers who have faced a similar situation. We would appreciate it greatly if someone could pick out from the list below the software items we would need or want to have in a computational chemistry lab. (A rough classification of these items into "essential" and "desirable" would be very useful, too.) To minimize duplicated efforts, please post your replies. Your help is greatly appreciated. Gabriel Berriz berriz@chasma.harvard.edu Department of Chemistry and Chemical Biology Harvard University ========================================================================== DIGITAL UNIX (formerly DEC OSF/1) Product Listing PAKs for the Digital UNIX (formerly DEC OSF/1) products listed below are platform generic and will work on either a RISC/UNIX or AXP/UNIX system. Products that are indicated as "Not LMF compliant" do not require a PAK. PRODUCT NAME UPI SPD # LMF/PAK NAME Altavista Directory, Alpha UNIX 2FY 40.77.xx X500-SERVER-USAGE Altavista Directory, Alpha UNIX, AdmiN 2FZ 40.77.xx X500-ADMIN-FACILITY Altavista Firewall Digital UNIX 4F9 64.21.xx DFW-BASE Altavista Forum for Digital UNIX 4VV ******** Not LMF Compliant Altavista Tunnel Workgrp, Digital UNIX 4W0 56.13.xx TUNNEL-SERVER Cohesion Team/SEE Integ UNIX AXP 30E xx.xx.xx Not LMF Compliant COHESIONworX Ada UNIX AXP 3N8 50.63.xx Not LMF Compliant DBA Wrkcntr Full Svr Agt UNIX AXP 2RC 53.18.xx DEC-PATROL-SERVER DBA Wrkcntr Patrol Runtime UNIX AXP 2RG 53.18.xx DEC-PATROL-RUNTIME DCE App Develop Kit UNIX MJH 38.74.xx Not LMF compliant DCE CDS Server UNIX MJL 38.74.xx Not LMF compliant DCE Runtime Service UNIX 01M 43.06.xx DCE-RT-SVC DEC Ada UNIX AXP 0HM 45.89.xx ADAO DEC Ada PDO UNIX AXP 0VS 45.89.xx ADAO-PDO DECATHENA Client UNIX AXP 36L 47.56.xx DECATHENA DECATHENA Server UNIX AXP 36H 47.56.xx DECATHENA DEC Cobol UNIX AXP 2BZ 51.16.xx COBOL DEC C++ for Digital UNIX MTR 41.91.xx CXXOSF DEC Data Distributor UNIX AXP 2Q6 52.95.xx DATA-DISTRIBUTOR DEC DB Integ Develop UNIX AXP 2Q7 47.25.xx DBI-DEV DEC DB Integ Gatewy DB2 UNIX AXP^^ 2QA 52.97.xx DB-GATEWAY-DB2 DEC DB Integ Gatewy EDA/SQL UNIX AXP^^ 2NA 52.97.xx DB-GATEWAY-EDASQL DEC DB Integ Gatewy PC Data UNIX AXP 3DX 63.31.xx DB-GATEWAY-PCDATA DEC DB Integ Gatewy SequeLink UNIX AXP 3E0 63.35.xx DB-GATEWAY-SQLNK DEC DB Integ Gatewy Sybase UNIX AXP^^ 2RZ 53.24.xx DB-GATEWAY-SYBASE DEC DB Integ Interactive UNIX AXP 2Q9 47.25.xx DVI-INT DEC DB Integ Runtime UNIX AXP 2Q8 52.96.xx DBI-RT DEC DCE Dev Kit Services UNIX AXP** 01N 43.06.xx DCE-APP-DEV DEC DCE CDS Server UNIX AXP 01P 43.06.xx DCE-CDS DEC EDI App Client UNIX AXP 2Y2 53.50.xx EDI-APP-SERV DEC/EDI BI-SYNCH Comm Server UNIX AXP 2Y6 53.50.xx EDI-BISYNC-SERV DEC/EDI BI-SYNCH Package UNIX AXP 2Y7 53.50.xx EDI-BISYNC-PACKAGE DEC/EDI OFTP Comm Server UNIX AXP 2Y5 53.50.xx EDI-OFTP-SERV DEC/EDI OFTP Package UNIX AXP 2Y8 53.50.xx EDI-OFTP-PACKAGE DEC/EDI X.400 Comm Server UNIX AXP 2Y4 53.50.xx EDI-X400-SERV DEC/EDI X.400 Package UNIX AXP 2Y9 53.50.xx EDI-X400-PACKAGE DEC Fortran UNIX Alpha MV2 37.54.xx FORTRAN-O DEC Fortran 90 UNIX AXP 2AS 46.41.xx FORTRAN90-O DEC Fullsail Client UNIX AXP** 267 34.20.xx FS-CLIENT DEC Fullsail Usr Interface UNIX AXP** 269 34.20.xx FS-USER-INTERFACE DEC FUSE for Digital UNIX 092 44.71.xx FUSE DEC FUSE C++ Support UNIX AXP 094 44.71.xx FUSE-C DEC FUSE Ada Support UNIX AXP 096 44.71.xx FUSE-ADA DEC GKS Development UNIX AXP 02W 42.61.xx GKS DEC GKS Runtime UNIX AXP 02X 42.61.xx GKS-RT DECimage Server UNIX AXP 2ZX 43.97.xx DECIMAGE DEC MAILworks Client UNIX AXP 0PB 45.16.xx MAILWORKS DEC MAILworks Server UNIX AXP 0PC 45.16.xx MAILWORKS DEC MediaImpact Author Kit UNIX AXP 0UZ 47.43.xx MEDIAIMPACT-AUTH DEC MediaImpact Rtime Kit UNIX AXP 0UY 47.43.xx MEDIAIMPACT-RT DECmessageQ Development UNIX AXP 2W7 39.25.xx DMQ-DEV DECmessageQ Develop 88 Open UNIX AXP MK7 39.25.xx Not LMF Compliant DECmessageQ Runtime UNIX AXP 2W8 39.25.xx DMQ-RTO DECmigrate UNIX AXP MWN 39.34.xx DECMIGRATE DEC MLS Plus UNIX AXP 0UN 46.21.xx MLS-PLUS DECnet/OSI End System UNIX AXP MTJ 41.92.xx DECNET-OSI-END DECnet/OSI Ext Function UNIX AXP MTK 41.92.xx. DECNET-OSI-EXT DEC Object/DB Application UNIX AXP ** 0R1 46.58.xx DECODB-APPL DEC Object/DB Development UNIX AXP ** 0R0 46.58.xx DECODB-DEV DEC Object/DB Runtime UNIX AXP ** 0R2 46.58.xx DECODB-RT-USER DEC Open3d UNIX AXP 0AF 45.07.xx OPEN3D DEC OPS5 UNIX MKN 39.31.xx OPS5-COMPILER DEC OSDS-Optical Storage Desktop UNIX 2VP 63.39.xx OSDS DEC OSMS-Optical Storage Mgt Sftw UNIX 2VR 53.38.xx OSMS DEC PASCAL UNIX AXP MUK 42.46.xx PASCAL-O DEC PASCAL UNIX XYV 36.72.xx Not LMF compliant DEC PHIGS Dev UNIX AXP 0A8 44.62.xx PHIGS DEC PHIGS Runtime UNIX AXP 0A9 44.62.xx PHIGS-RUNTIME DEC Rdb Runtime UNIX AXP ## 2Q4 52.94.xx RDB-RUNTIME DEC Reli Brdcst SW Dist UNIX AXP 351 62.84.xx DECRBSDISTRIBUTOR -OA DEC Reli Brdcst SW Monitor UNIX AXP 350 62.84.xx DECRBSMONITOR-OA DEC Reli Brdcst SW Trans UNIX AXP 34Z 62.84.xx DECRBSTRANSMITTER -OA DEC Reli Trans Rtr Client UNIX AXP 2K2 51.54.xx RTR-CL DEC Reli Trans Rtr Server UNIX AXP 2K3 51.54.xx RTR-SVR DECsafe Available Server UNIX AXP 05S 44.17.xx ASE-OA DEC Signal Sys 7 Backend UNIX AXP 3Z6 34.19.xx DECSS7-BEP DEC Signal Sys 7 Backend ANSI UNIX AXP 3Z7 34.19.xx DECSS7-BEP-ANSI DEC Signal Sys 7 Backend FT UNIX AXP 3ZA 34.19.xx DECSS7-BEP-FT DEC Signal Sys 7 Backend ITU UNIX AXP 3Z8 34.19.xx DECSS7-BEP-ITU DEC Signal Sys 7 Backend TTC UNIX AXP 3Z9 34.19.xx DECSS7-BEP-TTC DEC Signal Sys 7 FrontEnd UNIX AXP 3ZB 34.19.xx DECSS7-FEP DEC SNA 3270 App Svc Dev UNIX AXP ++ 2UA 38.70.xx SNA-3270-SVCS-DEV DEC SNA 3270 App Svc RT UNIX AXP ++ 2UB 38.70.xx SNA-3270-SVCS-RT DEC SNA Peer Server UNIX AXP ++ 2D7 51.08.xx SNA-PEER-SERVER DECspin AUdio UNIX 10R 48.10.xx DECSPIN-AUD-OSF1 DECSPIN Video UNIX AXP 0WA 48.10.xx DECSPIN-VID-OSF1 DEC SQL Development UNIX 2PY 52.91.xx SQL-DEV DECtalk Software UNIX AXP 228 48.98.xx DECTALK-SW DECTRACE Development UNIX AXP 3AP 63.24.xx DECTRACE DECwind SNA 3270 Term Emul UNIX AXP ++ 30A 62.63.xx DW-SNA-3270-TE-OA DEC X.25 UNIX AXP MVD 42.47.xx X25-NATIVE Digital Authoring Svcs UNIX AXP 3QN 63.93.xx DIGITAL-AUTHENT- Digital Driver for MAPI 4WM 64.33.xx ************** Digital Ext Math Lib RT UNIX AXP MUY 41.85.xx EXT-MATH-LIB-RT Digital Ext Math Lib Dev UNIX AXP MUX 41.84.xx EXT-MATH-LIB Digital Fraud Management System 5HH 61.40.xx Not LMF Compliant Digital Parallel SW Environ UNIX AXP 2AT 51.09.xx PSE-O Digital PCI-VME Adapter Drvr UNIX AXP 37J 61.54.xx PCIVME-OPT1-OSF Digital Speech Recognition Softw UNIX 4AY 64.14.xx DSRS-USER Digital UNIX Driver for MEMORY CHANNEL 4ZC 60.55.XX MCA-UA Digital UNIX RISC (2-unlim interact usr)XYW 36.29.xx Not LMF Compliant Digital UNIX RISC Dev Extension MHM 36.29.xx Not LMF Compliant Digital UNIX RISC Migration Dev Exten MKX 36.29.xx Not LMF Compliant Digital UNIX RISC Server Extension MHN 36.29.xx Not LMF Compliant Digital UNIX RISC Migration Svr Exten MKY 36.29.xx Not LMF Compliant Digital UNIX AXP (2-unlim interact usr) MT7 41.61.xx OSF-USR Digital UNIX AXP C Dev Extension MT5 41.61.xx OSF-DEV Digital UNIX AXP Dev Toolkit 0NW 46.22.xx OSF-DEV Digital UNIX AXP Server Extension MT6 41.61.xx OSF-SVR Disk Shadowing UNIX AXP NCY 34.27.xx DSO-AOSF Framework Based Envir Obj Svc Dev AXP 4S1 64.25.xx FBEOS-DEV Framework Based Envir Obj Svc RT AXP 4RR 64.25.xx FBEOS-RT HUBwatch OSF/1 UNIX** 0MW 46.65.xx HUBWATCH-FOR-OSF Intelligent Periph Fault Mgr UNIX AXP 4K4 60.35.xx IP-FAULT-MANAGER Internet Elec Locker Admin UNIX AXP 3NC 63.90.xx INT-ELEC-LOCKER- ADMIN MAILbus 400 API UNIX AXP 0NM 46.90.xx MAILBUS-400-API MAILbus 400 Msg Store UNIX AXP 2F8 51.22.xx MB400-MSG-STORE MAILbus 400 Msg Trans Agt UNIX AXP 0NL 46.90.xx MAILBUS-400-MTA MAILbus 400 SMTP Gateway Digital UNIX 0NN 46.91.xx X.400-SMTP-GW Multimedia Svcs Dev UNIX AXP 20Z 48.92.xx MMS-DK Multimedia Svcs Runtime UNIX AXP 20Y 48.92.xx MMS-RT ObjectBroker Dev UNIX AXP 0TS 47.07.xx ACAS-DEV ObjectBroker Runtime UNIX AXP 0TT 47.07.xx ACAS-RT OpenDATA Manager Client UNIX AXP 2CE 51.12.xx OPENDATAMGR-CL-AOSF OpenDATA Manager Dev UNIX AXP 35Y 51.12.xx OPENDATAMGR-DV-AOSF OpenDATA Manager Runtime UNIX AXP 35U 51.12.xx OPENDATAMGR-RT-AOSF OpenDATA Manager Server UNIX AXP 2CB 51.12.xx OPENDATAMGR-SV-AOSF POLYCENTER Adv File Sys Util UNIX AXP 0EG 44.52.xx ADVFS-UTILITIES POLYCENTER Capacity Plan Cli UNIX AXP 23Q 36.04.xx CAPACITY-PLANNER POLYCENTER Common Agt Base UNIX AXP 00S 43.40.xx COM-AGNT-BAS POLYCENTER Common Agt ToolKit UNIX AXP**00Y 43.41.xx COM-AGNT-DEV POLYCENTER Console Mgr UNIX AXP 2PD 42.90.xx POLY-CONSOLEMGR POLYCENTER Data Collector UNIX AXP** 10Q 46.97.xx DATA-COL-UNIX POLYCENTER DECnet Mgr Client UNIX AXP 4P8 62.53.xx POLY-DECNET-MGR- CLIENT POLYCENTER DECnet Mgr/Netview UNIX AXP 2WU 62.53.xx POLY-DECNET-MGR POLYCENTER Intrusion Detector UNIX AXP 33X 43.08.xx POLYCTR-SID POLYCENTER MAILbus Monitor UNIX (Client)4XF 64.40.xx POLY-MAIL-MON-CLT- USER POLYCENTER MAILbus Monitor UNIX (Server)4XG 64.40.xx POLY-MAIL-MON-SRV POLYCENTER MAILbus Monitor UNIX (SDK) 4XH 64.40.xx POLY-MAIL-MON-API POLYCENTER PathDoctor UNIX AXP 2HK 51.29.xx POLY-PATHDOCTOR POLYCENTER Perf Advisor UNIX AXP 3SM 64.08.xx DECPS-PA POLYCENTER Perf Data Collector UNIX AXP 4FD 64.22.xx DECPS-DC POLYCENTER Scheduler UNIX AXP 3AQ 45.52.xx DECSCHEDULER POLYCENTER Scheduler Agent UNIX AXP 0M0 46.51.xx DECSCHEDULER-EXEC POLYCENTER Security Intrusion Det UNIX 33X 43.08.xx POLYCENTER Secur Compli Mgr UNIX AXP 2K8 55.86.xx DECINSPECT-CM-OSF POLYCENTER Sys Wtchdog Agt UNIX AXP 3A6 41.43.xx POLY-SWDAGT POLYCENTER Sys Wtchdog Consol UNIX AXP 3A5 41.42.xx POLY-SWDCON POLY Performance Monitor UNIX AXP 0WF 46.97.xx MONITOR-UNIX SNA Application LU6.2 Dev UNIX AXP 4UR 56.11.xx SNA-APPC-LU6.2- UA-DEV SNA Application LU6.2 RunTime UNIX AXP 4UQ 56.11.xx SNA-APPC-LU6.2- UA-RT STORAGEWORKS AML Development UNIX AXP 3HA 63.55.xx PVL-SDK STORAGEWORKS AML Oracle UNIX AXP 3HG 63.58.xx PVL-ORACLE STORAGEWORKS RAID Array Util UNIX AXP 383 47.40.xx RAID-110-UTIL- DEC-OSF1 TEAM/See Clearcase Integ UNIX AXP 4CJ 64.11.xx Not LMF compliant TEAM/See Dictionary Client UNIX 28H 50.90.xx Not LMF compliant TEAM/See Metrics UNIX 28L 50.90.xx Not LMF compliant TEAM/See Metrics Ada Analyz UNIX AXP 2AK 50.90.xx Not LMF compliant TEAM/See Metrics C++ Analyz UNIX AXP 2AJ 50.90.xx Not LMF compliant TEAM/See Metrics Cash Analyz UNIX AXP 2TZ 50.90.xx Not LMF compliant TEAM/See Metrics Customiz UNIX AXP 2AG 50.90.xx Not LMF compliant TEAM/See Metrics Predict UNIX 2AH 50.90.xx Not LMF compliant TEAM/See Metrics Rpts UNIX AXP 2AF 50.90.xx Not LMF compliant TeMIP ASCII Management Toolkit UNIX 3GW 63.38.xx TEMIP-ASCII-AM-DK-OSF1 TeMIP OSI Management Runtime UNIX 2HH 51.28.xx TEMIP-OSI-AM-RT-OSF1 TeMIP OSI Management Toolkit UNIX 2HE 51.28.xx TEMIP-OSI-AM-DK-OSF1 TruCluster Software for Digital UNIX 3RL 63.92.xx TCR-UA From roberson@kemibm.kemi.aau.dk Wed Feb 19 15:24:16 1997 Received: from kemibm.kemi.aau.dk for roberson@kemibm.kemi.aau.dk by www.ccl.net (8.8.3/950822.1) id PAA07422; Wed, 19 Feb 1997 15:01:57 -0500 (EST) From: Received: by kemibm.kemi.aau.dk (AIX 3.2/UCB 5.64/4.03) id AA15628; Wed, 19 Feb 1997 20:31:59 +0100 Date: Wed, 19 Feb 1997 20:31:59 +0100 Message-Id: <9702191931.AA15628@kemibm.kemi.aau.dk> To: CHEMISTRY@www.ccl.net Subject: Product Distributions for Barrierless Reactions Oh Wise Ones, I am studying the breakup of small molecules that dissociate without any reaction barrier beyond the intrinsic energy difference between reactant and product. Is there any software available that would compute the number of quantum states accessible with specified mass, energy, and moments of intertia? Thanks, Mark From drbevan@vt.edu Wed Feb 19 16:24:19 1997 Received: from quackerjack.cc.vt.edu for drbevan@vt.edu by www.ccl.net (8.8.3/950822.1) id PAA07700; Wed, 19 Feb 1997 15:52:20 -0500 (EST) Received: from sable.cc.vt.edu (sable.cc.vt.edu [128.173.16.30]) by quackerjack.cc.vt.edu (8.8.4/8.8.4) with ESMTP id PAA03685 for ; Wed, 19 Feb 1997 15:52:14 -0500 (EST) Received: from [128.173.82.100] (bevan.biochem.vt.edu [128.173.82.100]) by sable.cc.vt.edu (8.8.4/8.8.4) with ESMTP id PAA15918 for ; Wed, 19 Feb 1997 15:52:12 -0500 (EST) X-Sender: drbevan@mail.vt.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 19 Feb 1997 15:52:02 -0500 To: chemistry@www.ccl.net From: David Bevan Subject: Constraints in MOPAC How does one constrain a dihedral angle during geometry optimization in MOPAC 93? I am aware of PATH calculations in which a dihedral can be changed and the geometry optimized at intervals of the reaction coordinate. Is there a way to constrain a dihedral when not doing PATH calculations? If so, is there a way to change the value of the constraining force? David Bevan ********************************************** * Dr. David R. Bevan * Dept. of Biochemistry * Virginia Polytechnic Institute & State University * Blacksburg, VA 24061-0308 * Telephone: (540) 231-5040 * FAX: (540) 231-9070 ********************************************** From gandalf7@nwlink.com Wed Feb 19 16:30:29 1997 Received: from montana.nwlink.com for gandalf7@nwlink.com by www.ccl.net (8.8.3/950822.1) id QAA07865; Wed, 19 Feb 1997 16:15:56 -0500 (EST) Received: from gandalf7 (ip192.asc1.nwlink.com [206.129.227.192]) by montana.nwlink.com (8.8.5/8.7.3) with ESMTP id NAA11986 for ; Wed, 19 Feb 1997 13:15:54 -0800 (PST) Message-Id: <199702192115.NAA11986@montana.nwlink.com> From: "gandalf7" To: "CCL" Subject: Transition probabilities using GAMESS Date: Wed, 19 Feb 1997 13:17:09 -0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hello, As a nascent computational chemist and mere undergraduate, I have questions that may seem too simple for such an august audience. However, I shall beg your indulgence and ask anyway. As part of my senior thesis, I am attempting to calculate the effect of external electric fields on the radiative transition probabilities of Nitrogen gas. I know that these probabilities are just the square of the transition dipole moment. My questions are: 1. In GAMESS, what does "dipole length" and "dipole velocity", calculated by "$TRANST", actually mean? Are either one of these the transition dipole moment used to find the probability? 2. What are the arguments of "$VEC1"? I studied the example provided with GAMESS on CI transition moments for water, and I cannot figure out what the numbers represent. 3. Under the "$CIDRT1" keyword, how do I decide on the value of NFZC, NDOC and NVAL? I very much appreciate your time and any assistance you can offer. Thanks in advance, Lawrence Watts wattsl@evergreen.edu From berriz@chasma.harvard.edu Wed Feb 19 18:24:19 1997 Received: from chasma.harvard.edu for berriz@chasma.harvard.edu by www.ccl.net (8.8.3/950822.1) id SAA08520; Wed, 19 Feb 1997 18:12:01 -0500 (EST) Received: by chasma.harvard.edu (AIX 3.2/UCB 5.64/4.03) id AA24257; Wed, 19 Feb 1997 18:11:45 -0500 Date: Wed, 19 Feb 1997 18:11:45 -0500 From: berriz@chasma.harvard.edu (Gabriel Berriz) Message-Id: <9702192311.AA24257@chasma.harvard.edu> To: chemistry@www.ccl.net In-Reply-To: <9702191809.AA15669@chasma.harvard.edu> (berriz@chasma.harvard.edu) Subject: Re: CCL:HELP: setting up Alpha workstation farm Dear netters: Earlier today I posted a question that included: Date: Wed, 19 Feb 1997 13:09:20 -0500 From: berriz@chasma.harvard.edu (Gabriel Berriz) ... We would appreciate it greatly if someone could pick out from the list below the software items we would need or want to have in a computational chemistry lab. (A rough classification of these items into "essential" and "desirable" would be very useful, too.) ... Since then I learned that we do not have the choice I thought we had (i.e. the list I posted is a non-severable software suite; we can get either all or none of it). Hence my earlier question is superfluous. Please disregard it. My sincere apologies to those who took the time to reply. Gabriel Berriz berriz@chasma.harvard.edu Department of Chemistry and Chemical Biology Harvard University From schrecke@t12.lanl.gov Wed Feb 19 19:24:19 1997 Received: from mailhost.lanl.gov for schrecke@t12.lanl.gov by www.ccl.net (8.8.3/950822.1) id SAA08608; Wed, 19 Feb 1997 18:34:39 -0500 (EST) Received: from [128.165.22.209] ([128.165.22.209]) by mailhost.lanl.gov (8.8.5/8.8.3) with SMTP id QAA22339 for ; Wed, 19 Feb 1997 16:34:39 -0700 (MST) Date: Wed, 19 Feb 1997 16:34:39 -0700 (MST) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: schrecke@t12.lanl.gov (Georg Schreckenbach) Subject: ECPs in DFT Hi everybody, I was thinking about the use of effective core potentials (ECPs, also called pseudopotentials -- I had posted a question and summary about the difference between these two terms a while ago in the CCL), and their application in density functional theory (DFT). Specifically, the usual ECPs are derived using Hartree-Fock (HF) type methods. Recently, one can see them being used in DFT applications, appareantly with success (e.g., Martin Kaupp's work). On a purely theoretical ground, however, one would assume that ECPs for DFT should be derived with a DFT based method. This could be pushed even further by making a separate ECP for each new functional in DFT. Has anybody done something like this? Are there any real, practical differences between HF-derived and DFT-derived ECPs when they are applied in DFT calculations (what does this do for geometries, energetics etc.)? I would appreciate references, but also any kind of experience, published or unpublished. I will summarize to the list if I get any answers. Thanx, Georg -- +---------------------------------------------------------------------+ | Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 | | Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 | | M.S. B268 E-mail: schrecke@t12.lanl.gov | | Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA | +---------------------------------------------------------------------+ From yos@brahms.chem.utas.edu.au Wed Feb 19 21:24:22 1997 Received: from brahms.chem.utas.edu.au for yos@brahms.chem.utas.edu.au by www.ccl.net (8.8.3/950822.1) id VAA09304; Wed, 19 Feb 1997 21:12:02 -0500 (EST) Received: from localhost (yos@localhost) by brahms.chem.utas.edu.au (8.7.1/8.6.6) with SMTP id NAA03470 for ; Thu, 20 Feb 1997 13:13:41 +1100 (EST) Date: Thu, 20 Feb 1997 13:13:40 +1100 (EST) From: Yos Adiguna Ginting Reply-To: Yos.Ginting@chem.utas.edu.au To: chemistry@www.ccl.net Subject: Xvibs source update Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I have made a minor modification to Milan Hadoscek's xvibs program so it can now properly parses G94 output files. xvibs is a program to extract normal modes from Gaussian output and creates an Xmol input file for animation. The latest version of xvibs is available from ftp://www.ccl.net/pub/chemistry/software/SOURCES/C/xvibs Yos Ginting -- +-------------------------------+-------------------------------+ | Yos Adiguna Ginting | Computational Chemistry Group | +-------------------------------+-------------------------------+ | Yos.Ginting@chem.utas.edu.au | Phone +61 (0)3 62262175 | | http://www.chem.utas.edu.au/ | Fax +61 (0)3 62262858 | +-------------------------------+-------------------------------+ From sichelj@Umoncton.CA Wed Feb 19 21:30:12 1997 Received: from bosoleil.ci.umoncton.ca for sichelj@Umoncton.CA by www.ccl.net (8.8.3/950822.1) id UAA09214; Wed, 19 Feb 1997 20:56:28 -0500 (EST) Received: by bosoleil.ci.umoncton.ca (1.37.109.20/16.2) id AA255303870; Wed, 19 Feb 1997 21:57:50 -0400 Date: Wed, 19 Feb 1997 21:57:50 -0300 (ADT) From: "John-M. Sichel" Subject: Re: CCL:Transition probabilities using GAMESS To: gandalf7 Cc: CCL In-Reply-To: <199702192115.NAA11986@montana.nwlink.com> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 19 Feb 1997, gandalf7 wrote: > My questions are: > 1. In GAMESS, what does "dipole length" and "dipole velocity", > calculated by "$TRANST", actually mean? Are either one of these the > transition dipole moment used to find the probability? >From memory, they are two different approximations to the transition dipole moment. Time-dependent perturbation theory leads to an integral of the operator r(vector), hence "length". This can be transformed (by integration by parts) into an integral of the momentum operator del, referred to as velocity in this context. The two integrals are equal for exact wavefunctions of the two states. For computed approximate wave functions, they are not equal and the difference between the two may give an idea of the accuracy of the moment. John Sichel Universite de Moncton From scott@sciencemedia.com Wed Feb 19 21:33:14 1997 Received: from smtp.connectnet.com for scott@sciencemedia.com by www.ccl.net (8.8.3/950822.1) id UAA09154; Wed, 19 Feb 1997 20:43:53 -0500 (EST) Received: from [207.110.17.108] (max-nc-2.connectnet.com [206.64.43.2]) by smtp.connectnet.com (8.8.5/Connectnet-2.2) with SMTP id RAA03155; Wed, 19 Feb 1997 17:44:44 -0800 (PST) X-Sender: scott@pop3.sciencemedia.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 19 Feb 1997 17:42:59 -0800 To: Frank Herrmann , chemistry@www.ccl.net From: scott@sciencemedia.com (Scott Struthers) Subject: Re: CCL:global energy minimum structures of small molecules At 3:18 PM 2/19/97, Frank Herrmann wrote: >Dear Netters, > >I look for GLOBAL ENERGY MINIMUM structures of small molecules. I want >to build them from coordinates or dihedral angles. By small I mean check out Scheraga's diffusion equation method. One of the more interesting things I've seen in a long time. Unfortunately, I think its only implemented on lower level force fields. scott ================================================================ R. Scott Struthers, Ph.D. (e-mail: scott@sciencemedia.com) Co-Founder Scientific Director ScienceMedia Inc. Phone: (619) 625-9261 6540 Lusk Blvd. Suite C144 Fax: (619) 625-9262 San Diego, CA 92121 www.sciencemedia.com ================================================================ From mebel@linsgi.iams.sinica.edu.tw Wed Feb 19 21:36:15 1997 Received: from linsgi.iams.sinica.edu.tw for mebel@linsgi.iams.sinica.edu.tw by www.ccl.net (8.8.3/950822.1) id UAA09180; Wed, 19 Feb 1997 20:45:09 -0500 (EST) Received: by linsgi.iams.sinica.edu.tw (940816.SGI.8.6.9/930416.SGI.AUTO) id JAA21995; Tue, 20 Feb 2001 09:55:07 -0800 Date: Tue, 20 Feb 2001 09:54:53 -0800 (PST) From: "A. Mebel" To: "E. Lewars" cc: chemistry@www.ccl.net Subject: Re: CCL:REFERENCES TO REARRANGEMENT In-Reply-To: <199702191620.LAA20390@alchemy.chem.utoronto.ca> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The most recent paper on this matter is in J. Phys. Chem. 1996, 100, 16147, by Bettinger, Schreiner, Schleyer and Schaefer. Alexander Mebel On Wed, 19 Feb 1997, E. Lewars wrote: > > 1997 Feb 19 > > > Hello, > > Does anyone have any references to theoretical or experimental work on the > cyclopropanylidene to allene rearrangement? > .. > C > \ / \ / \ / > C ----- C -------> C==C==C > / \ / \ > > Thanks > > E. Lewars > ========================== > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: elewars@alchemy.chem.utoronto.ca > -- Original Sender From: Address: elewars@alchemy.chem.utoronto.ca > 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 qiang@euch4e.chem.emory.edu Wed Feb 19 22:24:23 1997 Received: from euch4e.chem.emory.edu for qiang@euch4e.chem.emory.edu by www.ccl.net (8.8.3/950822.1) id WAA09610; Wed, 19 Feb 1997 22:01:24 -0500 (EST) From: Received: from localhost by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA18093; Wed, 19 Feb 1997 22:01:22 -0500 Date: Wed, 19 Feb 1997 22:01:22 -0500 (EST) To: Georg Schreckenbach Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:ECPs in DFT In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 19 Feb 1997, Georg Schreckenbach wrote: > Hi everybody, > > theoretical ground, however, one would assume that > ECPs for DFT should be derived with a DFT based > method. This could be pushed even further by making > a separate ECP for each new functional in DFT. > Has anybody done something like this? Are there any Yes, to my limited knowledge, at least Hay et. al. has done this sometime ago. I don't remember the exact reference, somewhere in JCP(or JPC, sorry!) '96 or '95. Search for author index. Roughly their results showed that original ECP still give quite reliable results when used with DFT. Yet indeed, they found some strange behavior as well. I don't know if any people has persued the issue systematically later on, but I guess it's certainly worth doing, since DFT stuff are more and more popular in transition metal studies. Hope this is helpful somehow. Good luck. > real, practical differences between HF-derived and DFT-derived > ECPs when they are applied in DFT calculations > (what does this do for geometries, energetics etc.)? > > I would appreciate references, but also any kind > of experience, published or unpublished. I will > summarize to the list if I get any answers. > > Thanx, Georg > > -- > +---------------------------------------------------------------------+ > | Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 | > | Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 | > | M.S. B268 E-mail: schrecke@t12.lanl.gov | > | Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA | > +---------------------------------------------------------------------+ > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: schrecke@t12.lanl.gov > -- Original Sender From: Address: schrecke@t12.lanl.gov > 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 > > ______________________________________________________________ Qiang Cui Dept. of Chem. Emory Univ. 508 Webster Dr. Apt.#2 Atlanta, GA 30322. Decatur, GA 30033. (404)-727-2381 (404)-636-6149 http://tswww.cc.emory.edu/~qcui ______________________________________________________________