From chemistry-request@www.ccl.net Fri Feb 12 09:33:15 1999 Received: from mail-d.bcc.ac.uk (mail-d.bcc.ac.uk [144.82.100.24]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA22262 Fri, 12 Feb 1999 09:33:11 -0500 (EST) Received: from xtallography.geol.ucl.ac.uk by mail-d.bcc.ac.uk with SMTP (XT-PP); Fri, 12 Feb 1999 14:28:58 +0000 Message-Id: <3.0.6.32.19990212142918.007c69d0@pop-server.ucl.ac.uk> X-Sender: ucfbaro@pop-server.ucl.ac.uk X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Fri, 12 Feb 1999 14:29:18 +0000 To: chemistry@www.ccl.net From: "Artem R. Oganov" Subject: Re: CCL:Pseudopotentials In-Reply-To: <3.0.2.16.19990130004653.48a785a2@nahuel.biol.unlp.edu.ar> References: <3.0.6.32.19990211112210.007bcb00@pop-server.ucl.ac.uk> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear all, I received one reply from Reinaldo Piz Diez. Thanks, Reinaldo. > > A given PP gives place to pseudo valence wave functions (vwf) that must >mimic the all-electron vwf outside a given radius. This radius is tipically >chosen around the outermost maximum in the all-electron vwf. When that >radius is chosen relatively small, it is said that the PP is hard because >you need a great number of functions to describe the pseudo vwf. On the >other hand, when the radius is larger, the PP is soft since a relatively >modest number of functions is sufficient to describe the pseudo vwf. >Moreover, in these cases the "norm-conservation" is impossed to the pseudo >vwf. > In the ultrasoft PP, you basically retain all the advantages of the soft >PP but now the norm-conservation is removed making the pseudo vwf smoother >in the core region. > You should have a look at "Planewaves, Pseudopotentials and the LAPW >Method" by David Singh. You should find a lot of useful references there. > Hope this helps a little. > Regards, > > Reinaldo > > > From chemistry-request@www.ccl.net Fri Feb 12 10:25:19 1999 Received: from zzmkgtw.zzmk.unizh.ch (zzmkgtw.unizh.ch [130.60.67.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA22716 Fri, 12 Feb 1999 10:25:18 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA19668; Fri, 12 Feb 1999 16:25:14 +0100 Message-Id: <3.0.3.32.19990212163034.00689a48@highdent> X-Sender: toukie@highdent (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Fri, 12 Feb 1999 16:30:34 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: "Random" integer generating programme Cc: toukie@zui.unizh.ch Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues; For some work in which I'm engaged I need to generate non-degenerate (i.e., non-repetitive) sets of integers in the range 1-124. Does anyone know of a DOS/Win95-compatible programme that will allow me to do something like enter the range in which I am interested and which will then produce sets of non-degenerate integers? Thanks in advance to all responders, S. Shapiro toukie@zui.unizh.ch From chemistry-request@www.ccl.net Fri Feb 12 10:33:52 1999 Received: from unomail.unomaha.edu (unomail.unomaha.edu [137.48.1.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA22916 Fri, 12 Feb 1999 10:33:51 -0500 (EST) From: Douglas_Stack/CAS/UNO/UNEBR@unomail.unomaha.edu Received: by unomail.unomaha.edu(Lotus SMTP MTA v4.6.3 (733.2 10-16-1998)) id 86256716.00553A4F ; Fri, 12 Feb 1999 09:30:54 -0600 X-Lotus-FromDomain: UNIVERSITY OF NEBRASKA To: CHEMISTRY@www.ccl.net Message-ID: <86256716.00553781.00@unomail.unomaha.edu> Date: Fri, 12 Feb 1999 09:30:45 -0600 Subject: PCM solvent model Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline In the G94 manual, it states that the required input for a SCRF=PCM calculation is 1) dielectric constant of the solvent and 2) the number of points per sphere. What is an acceptable value for the number of points per sphere. Does a larger number increase comp. time and add better "resolution"? I'll summarize this thread. Thanks in advance. Douglas E. Stack Assistant Professor Department of Chemistry University of Nebraska at Omaha Omaha, NE 68182-0109 (402) 554-3647 (402) 544-3647 (fax) Douglas_Stack@unomaha.edu From chemistry-request@www.ccl.net Fri Feb 12 11:08:06 1999 Received: from casper.iimatercu.unam.mx (casper.iimatercu.unam.mx [132.248.12.45]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA23395 Fri, 12 Feb 1999 11:08:06 -0500 (EST) Received: from casper.iimatercu.unam.mx (localhost [127.0.0.1]) by casper.iimatercu.unam.mx (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id KAA03279 for ; Fri, 12 Feb 1999 10:05:57 -0600 (CST) Sender: lesc@casper.iimatercu.unam.mx Message-ID: <36C45165.82615BF0@casper.iimatercu.unam.mx> Date: Fri, 12 Feb 1999 10:05:57 -0600 From: Luis Enrique Sansores Organization: Instituto de Investigaciones en Materiales, UNAM X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.5 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: First Announcement of CISTCP Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit III CONGRESS OF THE INTERNATIONAL SOCIETY FOR THEORETICAL CHEMICAL PHYSICS. MEXICO CITY, UNIVERSIDAD NACIONAL AUTONOMA DE MEXICO (UNAM), NOV. 8-13, 1999. Miguel Castro (Facultad de Quimica, UNAM, Mexico) Director of the Congress Janos Ladik (University of Erlangen, Germany) Co-director of the Congress Local Organizing Committee Carlos Bunge (Instituto de Fisica, UNAM, Mexico) Gerardo Cisneros (Silicon Graphics, S.A. de C.V.) Roberto Escudero (Instituto de Investigaciones en Materiales, UNAM, Mexico) Luis Enrique Sansores (Instituto de Investigaciones en Materiales, UNAM, Mexico) It is with great pleasure that we communicate the first announcement of the Third Congress of the International Society for Theoretical Chemical Physics, (III-CISTCP), to be held in Mexico City at the National Autonomous University of Mexico (UNAM), November 8-13, 1999. As is known, the Society is interested in any kind of theory which is applied or can be applied to any chemical problem. Accordingly, this forthcoming III-CISTCP will address several research fields going from the development of fundamental (mathematical, physical, and chemical) aspects up to the application of the proposed theories or methodologies to the solution or understanding of some specific chemical problems. Contributions (invited talks and poster presentations) will be published in a special issue of the International Journal of Quantum Chemistry. We hope you will be able to attend this meeting and look forward to seeing you in Mexico City next year. TOPICS 1. Chemical Reactions and Catalysis 2. Theoretical and Experimental Studies in Material Science 3. Applications of Relativistic Theories and Quantum Electrodynamics to Chemical Problems 4. Density Functional Theory 5. Correlation in Molecules and Solids 6. New Mathematical Techniques for Chemical Problems 7. Non linear Phenomena 8. Theory of Molecular and Polymeric Properties CONFIRMED INVITED SPEAKERS R. J. Bartlett (Univ. of Florida, QTP, USA) D. M. Bishop (University of Ottawa, Ottawa, Canada) D. Buckingham (Cambridge, England) C. F. Bunge (Instituto de Fisica, UNAM, Mexico) R. Carbo (Univ. of Girona, Espana) M. Castro (Facultad de Quimica, UNAM, Mexico) B. Champagne (FUNDP, Namur, Belgium) J. Cizek (Univ. of Waterloo, Ontario, Canada) E. Clementi (Universite L. Pasteur, Strasbourg, France) T. Collins (Oklahoma State University, OKL, USA) J. Delhalle (F.N.D.P., Namur, Belgium) D. Dixon (Pacific Northwestern Laboratories, USA) R. Escudero (Instituto de Materiales, UNAM, Mexico) W. Foerner (King Fahd Univ.of Petroleum and Minerals, Dhahran, Saudi Arabia) H. Frauenfelder (Los Alamos National Laboratory, USA) I. Grant (Mathematical Institute, Oxford, England) E. K. U. Gross (University of Wurzburg, Germany) N. Handy (Univ. of Cambridge, England) I. Kaplan (Instituto de Fisica, UNAM, Mexico) J. Keller (Faculty of Chemistry, UNAM, Mexico) B. Kirtman (Univ. of California, Sta. Barbara, USA) W. Kohn (Univ. of California at Santa Barbara, USA) J. Ladik (Univ. of Erlangen, Germany) R. Lefebvre (Lab. de Photophysique Moleculaire, Orsay, Paris, France) M. Levy (Tulane University, New Orleans, USA) P. O. Lowdin (University of Florida, USA, and Uppsala University, Sweden) N. March (Oxford, England) D. A. Micha (U. of Florida, QTP, USA) W. Miller (Univ. of California, Berkeley, USA) J. B. Nicholas (PNNL, EMSL, Richland, WA, USA) W. Nieuwpoort (Univ. of Groningen, Netherlands) D. M. Nicholson (Oak Ridge National Laboratory, USA) H. Nakatsuji (Univ. of Kyoto, Japan) T. Petrosky (Instituts Int. Physique et de Chimie, Bruxelles, Belgium) J. Paldus (Univ. of Waterloo, Ontario, Canada) P. Saalfrank (Free Univ. of Berlin, Germany) D. R. Salahub (Univ. of Montreal, Canada) L. E. Sansores (Instituto de Materiales, UNAM, Mexico) D. F. Scofield (Sterling Diagnostic I., Inc., Newark, DE, USA) L. Skala (Univ. of Harles, Prague) S. Suhai (Cancer Research Center, Heidelberg, Germany) S. B. Trickey (Univ. of Florida, QTP, USA) C. Valdemoro (CSIC, Madrid, Espana) V. Van Doren (University of Antwerpen, Belgium) A. J. C. Varandas (Univ. of Coiombra, Coiombra, Portuga) L. Wolniewicz (Univ. of Torun, Poland) M. Zaider (Columbia University, N. York, USA) T. P. Zivkovic (Ruder Boskovic Institute, Zagreb, Croatia) REGISTRATION FEE $350 (until May 1, 1999), $450 (afterwards). $250 (for members, until May 1, 1999), $350 (for members, afterwards). $200 (for students, until May 1, 1999), $300 (for students, afterwards). WE WILL APPRECIATE VERY MUCH THE RETURN, EITHER BY ORDINARY OR BY ELECTRONIC MAIL, OF THE FOLLOWING INFORMATION. NAME: _________________________________________________________ ADDRESS:_______________________________________________________ PHONE:_________________________________________________________ FAX: __________________________________________________________ E-MAIL:________________________________________________________ _______ I intend to come to the Congress. _______ I am undecided to come to the Congress, but please keep me informed. _______ I intend not to come to the Congress. -- Luis Enrique Sansores Instituto de Investigaciones en Materiales, UNAM Apartado Postal 70-360 Mexico D.F. 01020 Mexico Tel: (52)(5) 622-4637 Fax: (52)(5) 616-1251 e-mail: sansores@servidor.unam.mx lesc@casper.iimatercu.unam.mx From chemistry-request@www.ccl.net Fri Feb 12 19:47:48 1999 Received: from bioorganic.mechanisms.ucsb.edu. ([128.111.114.116]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA11488 Fri, 12 Feb 1999 19:47:47 -0500 (EST) Received: (from kalju@localhost) by bioorganic.mechanisms.ucsb.edu. (8.9.1a/8.9.1) id QAA17983 for chemistry@www.ccl.net; Fri, 12 Feb 1999 16:44:26 -0800 (PST) From: "Kalju Kahn" Message-Id: <9902121644.ZM17981@bioorganic> Date: Fri, 12 Feb 1999 16:44:26 -0800 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: BSSE in calc. of activation energies? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers, I realize there has been some controversy about basis set superposition error (BSSE), and that the current consensus favors the view that full counterpoise procedure (CP) of Boys and Bernardini is a good way to correct for BSSE. (e.g. van Duijneveldt et. al. in Chem. Rev, 1994, 94, 1873-1885) My question concerns application of BSSE correction via CP to bimolecular reactions. Let's take gas phase SN2 displacement as an example. Here we have a two reactants, A and B, forming first a bimolecular "reactants complex" (RC), followed by transition state (TS): A + B -> (A...B)[RC] -> A-B[TS] The activation barrier can be defined as an energy difference between TS and RC. What is the correct way to calculate this energy difference? (Assuming Born-Oppenheimer approximation, and dealing with size-consistent methods, e.g. HF level of theory) My own answer would be: If one accepts a view that energies of both RC and TS (relative to isolated reactants) are affected by BSSE, one should correct both according to the CP scheme, and now: E_act = E(TS,TS_basis_in_TS_geometry)-E(RC,RC_basis_in_RC_geometry)- E(A,TS_basis_in_TS_geometry) -E(B,TS_basis_in_TS_geometry)+ E(A,RC_basis_in_RC_geometry) +E(B,RC_basis_in_RC_geometry) Obviously, the number of basis functions in TS_basis and RC_basis is the same, but the geometrical position of ghost orbitals relative to partner molecule are different in TS_geometry and RC_geometry. So, the last four terms do not cancel out. This seems a right way to account for BSSE, but the above method was quoted as "misinterpretation of the BSSE concept" by Dr. J. A. Sordo in "Comment on "Ab initio investigation of internal rotation in the ethylene-sulfur dioxide dimer"" (J. Chem. Phys., 106(14), 6204). Could somebody kindly explain me how do I misinterpret the BSSE concept here? Or do we need to be concerned about BSSE when calculating ab initio activation barriers? Thanks a lot, Kalju P.S. I will summarize your responses. P.S.2. Happy Valentine's Day! ****************************************************************** Kalju Kahn kalju@bioorganic.ucsb.edu Chemistry Department tel: (805)-893-7158 University of California Santa Barbara Santa Barbara, CA 93106 ################################################################## From chemistry-request@www.ccl.net Sat Feb 13 03:39:03 1999 Received: from sc2a.unige.ch (sc2a.unige.ch [129.194.48.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA12510 Sat, 13 Feb 1999 03:39:02 -0500 (EST) From: David.DeVito@chiphy.unige.ch Received: from sc2a.unige.ch by sc2a.unige.ch (PMDF V5.2-30 #32424) id <01J7OV9K59SG00237T@sc2a.unige.ch> for CHEMISTRY@www.ccl.net; Sat, 13 Feb 1999 09:39:01 MET Date: Sat, 13 Feb 1999 09:39:01 +0100 (MET) Subject: PCM jobs with Gaussian 98 To: CHEMISTRY@www.ccl.net Message-id: <01J7OV9K5BO200237T@sc2a.unige.ch> X-VMS-To: CHEMISTRY@www.ccl.net MIME-version: 1.0 Content-type: text/plain; CHARSET=US-ASCII Hello ! I'd like to optimize an hexaaquo rhodium (III) complex including solvent effects but I don't know if I have to use a PCM standard job or a SCI-PCM job with the Gaussian 98 software. Does anyone have experience in this domain ? There are many parameters to set in this kind of job; what are the best ones (number of tesserae, scaling factor, etc) ? Thanks for the preciously help ! Best regards at all. D. De Vito (University of Geneva, Physical Chemistry Dept). From chemistry-request@www.ccl.net Sat Feb 13 18:02:16 1999 Received: from smtp7.ny.us.ibm.com (smtp7.ny.us.ibm.com [198.133.22.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA14100 Sat, 13 Feb 1999 18:02:11 -0500 (EST) From: whuber@almaden.ibm.com Received: from westrelay01.boulder.ibm.com (westrelay01.boulder.ibm.com [9.99.132.204]) by smtp7.ny.us.ibm.com (8.8.7/8.8.7) with ESMTP id SAA72770 for ; Sat, 13 Feb 1999 18:01:06 -0500 Received: from d53mta03h.boulder.ibm.com (d53mta03h.boulder.ibm.com [9.99.142.3]) by westrelay01.boulder.ibm.com (8.8.7/NCO v1.8) with SMTP id QAA113082 for ; Sat, 13 Feb 1999 16:01:32 -0700 Received: by d53mta03h.boulder.ibm.com(Lotus SMTP MTA Internal build v4.6.2 (651.2 6-10-1998)) id 87256717.007E7B0E ; Sat, 13 Feb 1999 16:01:30 -0700 X-Lotus-FromDomain: IBMUS To: chemistry@www.ccl.net Message-ID: <87256717.007E79A5.00@d53mta03h.boulder.ibm.com> Date: Sat, 13 Feb 1999 15:01:22 -0800 Subject: Histograms over SO(3) Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline Does anyone have a pointer to a simple method for histogramming a distribution of rotations - that is, a parametrization of SO(3) that leads to 'cubic' bins of equal volume? Wolfgang Huber IBM Almaden From chemistry-request@www.ccl.net Mon Feb 15 02:40:30 1999 Received: from pobox.csc.fi (pobox.csc.fi [128.214.46.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA18141 Mon, 15 Feb 1999 02:40:29 -0500 (EST) Received: from voxopm-e.csc.fi (voxopm-e.csc.fi [128.214.46.23]) by pobox.csc.fi (8.9.0.Beta5/8.9.0.Beta5/CSC/Rtrs-1.22) with ESMTP id JAA23759 for ; Mon, 15 Feb 1999 09:40:30 +0200 (EET) Date: Mon, 15 Feb 1999 09:40:29 +0200 From: Maija Lahtela X-Sender: mlahtela@voxopm.minedu.fi To: chemistry@www.ccl.net Subject: Help need with NBO Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I am trying to do NBO (Natural Bond Orbital) analysis within Gaussian98 ( options for calculation b3lyp/6-311+g* scf=tight pop=nboread IOP(3/59=9)). In the middle of calculations following warning appear: WARNING: 1 low occupancy (<1.9990e) core orbital found on P 3 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom P 3 Population inversion found on atom O 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C10 Population inversion found on atom O11 Population inversion found on atom S13 I am not sure I understand what happend. Can somebody give me some hints or comments on that? Thank you for your help in advance Sincerely Yours, Maija Lahtela-Kakkonen *************************************** Maija Lahtela-Kakkonen Researcher CSC-Center for Scientific Computing P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 FAX 358-9-4572302 E-MAIL mlahtela@csc.fi *************************************** From chemistry-request@www.ccl.net Mon Feb 15 05:34:01 1999 Received: from if.uj.edu.pl (root@jetta.uoks.uj.edu.pl [149.156.89.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA19130 Mon, 15 Feb 1999 05:33:50 -0500 (EST) Received: from Trurl.ch.uj.edu.pl (trurl.ch.uj.edu.pl [149.156.71.254]) by if.uj.edu.pl (8.9.1/8.9.1) with ESMTP id LAA06073 for ; Mon, 15 Feb 1999 11:33:37 +0100 (MET) Received: from TRURL/MAILQUEUE by Trurl.ch.uj.edu.pl (Mercury 1.44); 15 Feb 99 11:31:19 GMT+2 Received: from MAILQUEUE by TRURL (Mercury 1.44); 15 Feb 99 11:31:16 GMT+2 From: "Malgorzata Baranska, p.253, tel. 265" Organization: Faculty of Chemistry, UJ To: chemistry@www.ccl.net Date: Mon, 15 Feb 1999 11:31:11 MET+2 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: gaussian94 X-Confirm-Reading-To: "Malgorzata Baranska, p.253, tel. 265" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Windows (v2.33) Message-ID: Dear CCLers, I have a question concerning Gaussian 94. I had it installed on Pentium 200MHz, 64 Mb RAM. I have modified my computer to Pentium II 350 MHz, 128 Mb RAM and installed Gaussian 94 again, but in spite succesful installation the program does not calculate. I can only prepare my input, but when it starts calculation I get information about mistake (Win 386, #2069). Where is the problem? I have heard that this program can calculate even on Pentium II 400 MHz, 128 Mb RAM. I would be grateful for any suggestion. M.Baranska From chemistry-request@www.ccl.net Mon Feb 15 13:13:31 1999 Received: from smtp2.fas.harvard.edu (root@smtp2.fas.harvard.edu [140.247.30.82]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA22450; Mon, 15 Feb 1999 13:13:31 -0500 (EST) Received: from login3.fas.harvard.edu (IDENT:daizadeh@login3.fas.harvard.edu [140.247.30.73]) by smtp2.fas.harvard.edu with ESMTP id NAA12698 Received: by login3.fas.harvard.edu with ESMTP id NAA20147 Date: Mon, 15 Feb 1999 13:13:27 -0500 (EST) From: Iraj Daizadeh To: chemistry@www.ccl.net, chemistry-request@www.ccl.net Subject: Wavelet Transform. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello. I am insearchof a wavelet transform program in C for a UNIX (sgi irix 6.5) box to study time-series data; viz. a single column of floats (reals). Any thoughts would be appreciated. Thanks in advance Iraj. Iraj Daizadeh, Ph. D. Harvard University Department of Cellular and Molecular Biology The Biological Laboratories, Box #140 16 Divinity Avenue Cambridge, MA 02138 Phone: (617) 495-0783 (617) 495-0560 Fax: (617) 496-4313 Email: daizadeh@fas.harvard.edu From chemistry-request@www.ccl.net Mon Feb 15 14:57:43 1999 Received: from hub2.dac.neu.edu (hub2.dac.neu.edu [129.10.1.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA24404 Mon, 15 Feb 1999 14:57:43 -0500 (EST) From: MARYJO@neu.edu Received: from neu.edu by neu.edu (PMDF V5.1-8 #D3123) id <01J7RWT78ME8A4LJ5G@neu.edu> for CHEMISTRY@www.ccl.net; Mon, 15 Feb 1999 13:58:36 EST Date: Mon, 15 Feb 1999 13:58:36 -0500 (EST) Subject: mixed solvent dielectric To: CHEMISTRY@www.ccl.net Message-id: <01J7RWT79FC2A4LJ5G@neu.edu> X-VMS-To: CHEMISTRY@www.ccl.net MIME-version: 1.0 Hello! Please help me. I need information about the determination of the dielectric constant of a solvent mixture (e.g. DMF, DMSO, acetnitrile and water, maybe 0-40% solvent in water). Some of these solvents canhave ion-pairing interactions. I believe that the weighted average dielectic of the two solvents is not a good enough approximation. Can anyone advise me - point me to the right sources. Thanks very much, Mary Jo Ondrechen From chemistry-request@www.ccl.net Mon Feb 15 17:16:20 1999 Received: from risky3.thchem.siu.edu (risky3.thchem.siu.edu [131.230.89.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA09067 Mon, 15 Feb 1999 17:16:19 -0500 (EST) Received: from localhost (tapas@localhost) by risky3.thchem.siu.edu (AIX4.3/UCB 8.8.8/8.7) with SMTP id QAA09094 for ; Mon, 15 Feb 1999 16:21:13 -0600 Date: Mon, 15 Feb 1999 16:21:13 -0600 (CST) From: Tapas Kar To: "Comp. Chem. List" Subject: Most efficient box within $40K Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi I am looking for expert's recommendation to buy a new box which will be fully dedicated to Gaussian98/Gamess etc jobs and which should be able to handle efficiently large calculations (e.g., more than 100 atomic systems). Our budget is about $40K. Tapas -------------------------------------------- Tapas Kar, Ph. D Asst. Scientist/Asst. Professor (Adjunct) Forestry Bldg 118 Department of Chemistry Southern Illinois University at Carbondale Illinois 62901-4409 Fax: (618) 453 6408 Tel: (618) 453 6433(Lab) 6485(Office) -------------------------------------------- From chemistry-request@www.ccl.net Mon Feb 15 23:02:02 1999 Received: from atc.atccu.chula.ac.th (somsak@atc.atccu.chula.ac.th [192.207.64.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA28611 Mon, 15 Feb 1999 23:01:59 -0500 (EST) Received: from localhost (somsak@localhost) by atc.atccu.chula.ac.th (8.9.1/8.9.1) with ESMTP id LAA06539 for ; Tue, 16 Feb 1999 11:07:50 +0700 Date: Tue, 16 Feb 1999 04:07:50 +0000 ( ) From: Somsak Tonmunphean To: chemistry@www.ccl.net Subject: Initial Temperature in Simulated Annealing ?? In-Reply-To: <36B631BD.167E@chemcca10.ucsd.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I'm interesting to do the docking calculation with Autodock program which uses Monte Carlo Simulated Annealing (SA) to explore conformational state. However, I have one question about an initial temperature in Simulated Annealing (SA). Since the SA is the process in which the temperature of a molten substance is gradually reduced until it crystalize, this mean I have to heat the substance until it melt ?? In a case that my molecule has Carbon atom (m.p. above 3727 degree celcius), do I have to set the temperature to above 3727 degree celcius ?? Thank you in advence for your kind help. Yours sincerely, Somsak Tonmunphean Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330 Thailand.