From mathieu@ripault.cea.fr Wed Jun 17 02:55:44 1998 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA25934 Wed, 17 Jun 1998 02:55:43 -0400 (EDT) Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.8.8/CEAnet-relay-4.1.1) with ESMTP id IAA26019 for ; Wed, 17 Jun 1998 08:55:43 +0200 (MET DST) Received: from cerbere.limeil.cea.fr (cerbere.bruyeres.cea.fr [132.165.76.1]) by muguet.saclay.cea.fr (8.8.8/CEAnet-relay-4.1.1) with SMTP id IAA18595 ; Wed, 17 Jun 1998 08:55:42 +0200 (MET DST) Received: by cerbere.limeil.cea.fr (CEANET-1.1+) id AA02303; Wed, 17 Jun 1998 08:55:39 +0200 Received: from indre.ripault.cea.fr(132.165.32.1) by cerbere via smap id sma002301; Wed Jun 17 08:55:26 1998 Received: from ripault.cea.fr (vienne.ripault.cea.fr [132.165.32.4]) by ripault.cea.fr. (8.8.7/8.7.3) with ESMTP id IAA18790; Wed, 17 Jun 1998 08:54:03 +0200 Received: from vienne.ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.7/8.8.7) with SMTP id IAA00715; Wed, 17 Jun 1998 08:54:02 +0200 Sender: mathieu@ripault.cea.fr Message-Id: <35876809.663B9FC4@ripault.cea.fr> Date: Wed, 17 Jun 1998 08:54:01 +0200 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.32 i586) Mime-Version: 1.0 To: PETITJEAN Laurent GRL Cc: "'Computational Chemistry List ' (Receipt Notification Requested) (Non Receipt Notification Requested)" Subject: Re: CCL:G:G94 error mlessage References: <199806111054.GAA15860@www.ccl.net> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit PETITJEAN Laurent GRL wrote: > > Dear CCLers, > > I run several G94 calculations on an origin 2000 SGI server and some jobs > stop without reasons. I just get this message : > > > Erroneous write. write -1 instead of 4096 > > Write error in NtrExt1 > > I just wanted to know if someone among the CCL know how to turn around this > problem. Je n'ai pas d'expérience avec G94, mais il me semble avoir rencontré ce message à plusieurs reprises avec G90, et qu'à chaque fois il s'agissait d'un manque d'espace disque. L'obtention de dérivées secondes de l'énergie par les équations CPHF étaient (avec Gaussian90) particulièrement couteuses en disque, meme avec l'option SCF=DIRECT. En plus d'utiliser systématiquement les algorithmes directs (aux niveaux SCF, MP2...) qui recalculent toutes les intégrales plutot que de les stocker sur disque, il peut etre necessaire de forcer un calcul numérique plutot qu'analytique des dérivées. Puisque vous etes de Elf/Lacq, je profite de l'occasion pour vous indiquer qu'une stagiaire terminant un DEA de chimie physique (après une maitrise de physique) à l'université de Pau vient de nous quitter hier, sa demande de prolongation n'ayant pu aboutir suite à un dépassement du quota de stages sur le centre. Etant donné ses qualités professionnelles et humaines, insoupconnées à la lecture de son CV, je ne saurais trop vous la recommander au cas où des possibilités d'emploi se présentaient. Au CEA elle a pris en main, adapté et exploité un logiciel du domaine public afin de simuler des liquides par dynamique moléculaire. Comme elle envisageait de se mettre à Gaussian90 cet été si son stage avait été prolongé, je pense qu'elle serait ravie de travailler quelque temps avec vous. De plus, elle est tout aussi intéressée par l'expérience que par la modélisation. Comme je travaille chaque année avec 3 ou 4 stagiaires dans le domaine de la modélisation de matériaux ou de fluides à l'échelle moléculaire et la prédiction de leurs propriétés, je suis à l'affut de toute opportunité afin de recommander les meilleurs d'entre eux disponibles. Cordialement P.S. Je cherche aussi des partenaires pour le développement de nouvelles méthodes efficaces (faible cout, gdes potentialités) de conception de matériaux organiques (ou de fluides aux propriétés optimisées) assistées par ordinateur, inspirées de recherches dans le domaine pharmaceutique. -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 From daizadeh@kappa.ucdavis.edu Mon Jun 15 12:00:21 1998 Received: from kappa.ucdavis.edu (kappa.ucdavis.edu [128.120.7.55]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA11573; Mon, 15 Jun 1998 12:00:20 -0400 (EDT) Received: (from daizadeh@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id JAA09969; Mon, 15 Jun 1998 09:00:20 -0700 From: "Iraj Daizadeh" Message-Id: <9806150900.ZM9967@kappa.ucdavis.edu> Date: Mon, 15 Jun 1998 09:00:20 -0700 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net, chemistry-request@www.ccl.net Subject: (Fwd) Science-by-Mail Needs Volunteers (fwd) Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Could you post this on the CCL. It is (almost) a response to an inquiry about a month ago on connecting kids with scientific pursuits. Thank you. Iraj. Date: Thu, 16 Apr 1998 23:23:55 -0700 From: Malinda Longphre To: PSALIST@ITSSRV1.UCSF.EDU Subject: Science-by-Mail Needs Volunteers (fwd) Science-By-Mail needs your help! Are you interested in becoming a positive role model for children and getting them excited about science? Science-By-Mail is a national program from the Museum of Science in Boston that pairs kids with volunteer scientist pen-pals. Children and scientists receive two packets filled with hands-on activities. Kids send their creative solutions to their assigned scientist who responds with encouraging feedback. Science-By-Mail is succeeding in obtaining some key program goals, including sparking or strengthening an interest in science among children in grades 4-9, reaching out to girls and minority children, and dispelling stereotypes about scientists. We want children to see that scientist can come from many different cultural backgrounds. Of the 1,200 scientists enrolled in the program, over 55% are female. We are committed to increasing the number of minorities and ethnically diverse volunteers, so children will realize their own potential to become a scientist. Volunteers need to have a minimum of a bachelor's degree in a science or technology-related field and you must have the desire to inspire scientific curiosity in children. Volunteers do not need to be experts in the fields of the activity packet topics, we provide information on each topic to the scientists, for each activity. During the course of the school year, volunteers average about 20-30 hours of their time corresponding with their pen-pal and reviewing the activities. Please contact us for an informative volunteer brochure or visit our web site at http://www.mos.org/ Sincerely, Jennifer G. Swanson Science-By-Mail (800)-729-3300 or 617-589-0437 Fax: 617-589-0474 sbm@mos.org Martha L. Booz mlbooz@earthlink.net -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 530.754.8695 Fax: 530.752.8995 email: daizadeh@kappa.ucdavis.edu From inge.muszynski@uni-tuebingen.de Wed Jun 17 06:52:07 1998 Received: from mx01.uni-tuebingen.de (root@mx01.uni-tuebingen.de [134.2.3.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA26817 Wed, 17 Jun 1998 06:52:00 -0400 (EDT) Received: from herakles.pharm.chemie.uni-tuebingen.de (herakles.pharm.chemie.uni-tuebingen.de [134.2.68.27]) by mx01.uni-tuebingen.de (8.8.8/8.8.8) with SMTP id MAA00322 for ; Wed, 17 Jun 1998 12:51:51 +0200 Date: Wed, 17 Jun 1998 12:51:51 +0200 Message-Id: <199806171051.MAA00322@mx01.uni-tuebingen.de> X-Sender: cpcmu01@cpcmu01.mail.uni-tuebingen.de X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Inge Muszynski Subject: summary: J in AM1 Dear CCL-lers, here is a summary of the responses I got in answer to the question: whether the Jodine atom is well parametrized within Mopac 6 (AM1) because a minimization results in a positive partial charge of 0,137 for this atom. 1. J is parameterized in AM1. You will find this in the file block.f in the source code. 2. A positive partial charge of Iodine in the Iodophenole molecule may be right since the electronegativity of chlorine is a bit less than that of a sp2-carbon (I: 2.57, C(sp2): 2.69, cf. Angew. Chem. 1996, 108, 162ff.). 3. since C and I have equal Pauling electronegativities, one could expect some near zero charge. If +0.14 is a small charge compared to e.g. the partial charges in a C=O-group, I would not worry. The NBO analysis of high level ab-initio calculations (QCISD/pVTZ+diffuse, J. Am. Chem. Soc. 1997, 119, 6648) on CH2I+ shows I-->C sigma- and pi-Donations of 0.19 and 0.67 electrons and I and C partial charges of 0.86 and -0.35. This shows that I acts as a sigma donor to C even though C is much more negatively charged. Correspondig calculations on CH2Br+, CH2Cl+ and CH2F+ show that the Br-->C sigma donation is weaker (0.07), while Cl and F are sigma _acceptors_ (0.04, 0.43) in these compounds. 4. The ESP-Charges and the charge calculated with GAMESS AM1 are comparable. Once again many thanks. Inge Muszynski From smori@euch4e.chem.emory.edu Wed Jun 17 10:40:30 1998 Received: from euch4e.chem.emory.edu (euch4e.chem.emory.edu [170.140.59.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA00450 Wed, 17 Jun 1998 10:40:30 -0400 (EDT) Received: from [170.140.113.81] ([170.140.113.81]) by euch4e.chem.emory.edu (AIX4.2/UCB 8.7/8.7) with ESMTP id KAA17042 for ; Wed, 17 Jun 1998 10:38:49 -0400 (EDT) Message-Id: <199806171438.KAA17042@euch4e.chem.emory.edu> X-Mailer: Macintosh Eudora Pro Version 3.1.1-Jr2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 17 Jun 1998 10:41:21 -0400 To: chemistry@www.ccl.net From: Seiji Mori Subject: G: Coefficients in CISD calculations Dear Sir/Madam: I would like to print not only coefficients of configurations of the single and double replacements (AA, AB, AABB , ...) but also a coefficient of reference(HF) configurations (C0) in Gaussian 94, Rev E. 2. I cannot find in the output if I submitted a job using the input file as shown in following. Would you please tell me how I should set into input? Seiji Mori ---input is following--- %Chk=mj24eqdzpacisd.chk %mem=10000000 # CISD gen scf=(pass,direct) guess=read 6D iop(9/25=4,9/28=-100,6/7=3) gfinput CISD//B3LYP/631A -1 1 (omitted below) ----In the output ---- Iteration Nr. 11 ********************** DD1Dir will call FoFDir 1 times, MxPair= 342 NAB= 171 NAA= 0 NBB= 0. The Euclidean norm of the A-vectors is .4342208D-05 DE(CI)= -.65203011D+00 E(CI)= -.17843766734D+04 NORM(A)= .10673172D+01 *************************************************************** PAIR ENERGIES AND WEIGHTS (omitted) Final wavefunction coefficients: Dominant configurations: *********************** Spin Case I J A B Value AA 14 32 -.151668D-02 AA 14 33 .912056D-04 AA 14 34 -.116589D-14 AA 14 35 -.741525D-03 (Omitted) ************************************************** Seiji Mori, Ph.D. JSPS research fellow and research associate Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University Atlanta, Georgia 30322, USA email:smori@euch4e.chem.emory.edu TEL:+1-404-727-2381 FAX:+1-404-727-7412 http://www.chem.s.u-tokyo.ac.jp/~smori/smori.html or http://euch4m.chem.emory.edu/~smori ************************************************** From darrena@chem.leeds.ac.uk Wed Jun 17 11:38:26 1998 Received: from chemistry.leeds.ac.uk (chmsun1.leeds.ac.uk [129.11.12.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA00790 Wed, 17 Jun 1998 11:38:24 -0400 (EDT) Received: from [129.11.12.138] (chmmac37.leeds.ac.uk [129.11.12.138]) by chemistry.leeds.ac.uk (8.8.8/8.8.8) with ESMTP id QAA20567 for ; Wed, 17 Jun 1998 16:38:01 +0100 (BST) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Message-Id: Date: Wed, 17 Jun 1998 16:36:48 +0100 To: chemistry@www.ccl.net From: Darren Andrews Subject: Fitting Programs I have a problem about fitting calculated data to experimental data and I would like some (preferably free) software that will help me solve it. I have an experimental (low resolution rotational) spectrum and a program for simulating that spectrum (and convoluting it with the laser function). What I need is a program that will feed my black box simulation with values (up to 10 variables) and then iteratively change those values until I get the best fit. Because it is a black box I can't use fancy gradient methods or modify the code to do it itself. Thanks, Darren Andrews. PostGraduate Student, School of Chemistry, University of Leeds, Leeds. LS2 9JT. England. Darrena@chem.leeds.ac.uk Tel: 0113 233 6594. Fax: 0113 233 6565. From mike@camelot.arc.nasa.gov Wed Jun 17 15:10:14 1998 Received: from camelot.arc.nasa.gov (camelot.arc.nasa.gov [128.102.186.38]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA02414 Wed, 17 Jun 1998 15:10:11 -0400 (EDT) Message-Id: <199806171910.PAA02414@www.ccl.net> Received: by camelot.arc.nasa.gov (1.39.111.2/16.2) id AA017090179; Wed, 17 Jun 1998 12:02:59 -0700 From: Michael New Subject: Computation of Coulomb and exchange ints To: chemistry@www.ccl.net Date: Wed, 17 Jun 1998 12:02:59 PDT X-Mailer: Elm [revision: 111.1] I am currently trying to extend the Rappe-Goddard/Rick-Berne formalism of fluctuating atomic partial charges, determined via the equlization of electronic electronegativity, to reacting systems. This would allow molecular dynamics calculations of chemically reacting systems, such as proton transfer reactions in solution. As a part of this approach, I need to compute two center electron repulsion and exchange integrals over 1s and 2s gaussian-type functions. Is there any public domain code around to do this? Ultimately, if things work out, the method will be included into my group's MD code and will not become a commercial product... Thanks in advance! Michael New Exobiology Branch NASA Ames Research Center mike@camelot.arc.nasa.gov