From Schiffer@MSMWIA.hoechst.hoechst-ag.d400.de Fri Feb 23 02:30:04 1996 Received: from ixgate02.dfnrelay.d400.de for Schiffer@MSMWIA.hoechst.hoechst-ag.d400.de by www.ccl.net (8.7.1/950822.1) id CAA06962; Fri, 23 Feb 1996 02:21:03 -0500 (EST) X400-Received: by mta d400relay in /PRMD=dfnrelay/ADMD=d400/C=de/; Relayed; Fri, 23 Feb 1996 08:20:19 +0100 X400-Received: by /PRMD=HOECHST-AG/ADMD=D400/C=DE/; Relayed; Fri, 23 Feb 1996 08:18:48 +0100 X400-Received: by /PRMD=HOECHST-AG-MSM/ADMD=DBP/C=DE/; Relayed; Thu, 22 Feb 1996 17:24:41 +0100 Date: Thu, 22 Feb 1996 17:24:41 +0100 X400-Originator: Schiffer@MSMWIA.hoechst.hoechst-ag.d400.de X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=hoechst-ag-msm/ADMD=dbp/C=de/;960222162441] X400-Content-Type: P2-1984 (2) Content-Identifier: CSI NC V3.0 From: "Schiffer, Heinz, Dr., WIA / SC" Message-ID: <001DB186.MAI*/S=Schiffer/OU=MSMWIA/O=HOECHST/PRMD=hoechst-ag/ADMD=dbp/C=de/@MHS> To: CCL (Receipt Notification Requested) (Non Receipt Notification Requested) Subject: Largest Hartree-Fock calculation Sometime ago someone asked for references to large ab initio calculations ( sorry, but I forgot who it was ). I just got a copy of a paper of Gustavo Scuseria at Rice University in Houston who did a Hartree-Fock geometry optimization within icosahedral symmetry for a fullerene with 540 atoms and with 2700 basis functions on a single IBM RS6000 workstation. The program he used was TURBOMOLE from Ahlrichs' group in Karlsruhe. From p.mencarelli@caspur.it Fri Feb 23 03:30:04 1996 Received: from axcasp.caspur.it for p.mencarelli@caspur.it by www.ccl.net (8.7.1/950822.1) id DAA07149; Fri, 23 Feb 1996 03:13:35 -0500 (EST) Date: Fri, 23 Feb 1996 03:13:35 -0500 (EST) Message-Id: <199602230813.DAA07149@www.ccl.net> Received: from aldebaran.sci.uniroma1.it by axcasp.caspur.it with SMTP; Fri, 23 Feb 1996 9:13:27 GMT X-Sender: mencarel@axcasp.caspur.it 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: "Dr. Paolo Mencarelli" Subject: Interaction energy in host-guest complex Hi all, I am an organic chemist interested in host-guest chemistry and I have a question on a computational aspect of this topic. The interaction energy (Delta E) of the host and the guest in a given complex may be defined as: Delta E = Esteric(complex) - Esteric(host) - Esteric(guest) where the steric energies may be evaluated by the molecular mechanics approach.(For the time being I am neglecting the entropic and solvation effects which are not taken into account by a molecular mechanics simulation in the gas phase). The interaction energies are useful in comparing the relative stabilities of different conformations of the complex, for example different orientations of the guest with respect to the host. Now comes my question: given two different complexes of the same host with two different guests (or two hosts with the same guest), is it correct to compare the interaction energies of the two complexes in order to find out which is the better guest (or the better host)? I am not sure that this is correct since, when the two guests (or the two hosts) are not stereoisomers or not even isomers, the two complexes have different chemical compositions. Thanks to all who reply. I will summarize. Paolo ********************************************************* * Dr. Paolo Mencarelli * * Dipartimento di Chimica - Universita' La Sapienza * * P.le Aldo Moro, 2 00185 Roma - ITALY * * tel 06-49913697 fax 06-490631 * * E-Mail p.mencarelli@caspur.it * ********************************************************* From peon@medchem.dfh.dk Fri Feb 23 05:30:12 1996 Received: from danpost.uni-c.dk for peon@medchem.dfh.dk by www.ccl.net (8.7.1/950822.1) id EAA07659; Fri, 23 Feb 1996 04:43:12 -0500 (EST) Received: from medchem.dfh.dk (medchem.dfh.dk [130.225.177.15]) by danpost.uni-c.dk (8.6.4/8.6) with ESMTP id KAA06383; Fri, 23 Feb 1996 10:43:12 +0100 Received: from [130.225.177.59] by medchem.dfh.dk via SMTP (940816.SGI.8.6.9/940406.SGI) id KAA02898; Fri, 23 Feb 1996 10:58:49 +0100 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 23 Feb 1996 10:43:12 +0100 To: "Dr. Paolo Mencarelli" From: peon@medchem.dfh.dk (Per-Ola Norrby) Subject: Re: CCL:Interaction energy in host-guest complex Cc: chemistry@www.ccl.net Dear Paolo, The comparison you want to make is correct, as long as no new covalent bonds are formed between the guest and host. The bond-specific enthalpy contributions will all cancel out. As you stated, you will only get the steric component in the gas phase from this comparison (closely related, but not identical to the enthalpic component). My gut feeling in this is that the most serious error in this would be the neglect of solvation. However, you should also be aware of the risk of entropy-enthalpy compensation: To make it short, the entropy difference will probably give a significant contribution OPPOSITE to that of the enthalpy. For a short summary on this subject, see: J.D.Dunitz, Chemistry & Biology, 2(11), 709-712, 1995. If you are comparing to experimental enthalpies, you mainly have to worry about the solvation part (there are several good computational approaches), but if you are trying to correlate binding constants at one temperature, you will definitely have to take a look at the above article. The really bad part of this is that it's pretty hard to estimate the entropy contribution from a weak interaction computationally. PeO Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Per-Ola Norrby * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peon@medchem.dfh.dk, http://compchem.dfh.dk:/ From estiu@nahuel.biol.unlp.edu.ar Fri Feb 23 07:30:07 1996 Received: from biol.unlp.edu.ar for estiu@nahuel.biol.unlp.edu.ar by www.ccl.net (8.7.1/950822.1) id HAA08744; Fri, 23 Feb 1996 07:25:47 -0500 (EST) Received: from aitor.biol.unlp.edu.ar (aitor.biol.unlp.edu.ar [163.10.7.4]) by biol.unlp.edu.ar (8.6.9/8.6.9) with SMTP id JAA07494 for ; Fri, 23 Feb 1996 09:11:14 -0300 Date: Fri, 23 Feb 1996 09:11:14 -0300 Message-Id: <199602231211.JAA07494@biol.unlp.edu.ar> X-Sender: estiu@nahuel.biol.unlp.edu.ar X-Mailer: Windows Eudora Version 1.4.3 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: estiu@nahuel.biol.unlp.edu.ar (Estiu, Guillermina) Subject: GABA Hello netters ! Perhaps somebody remember some references of recent publications of calculations on GABA (Gamma amino butiric acid). Semiempirical, ab-initio, whatever... I would really appreciate any kind of information !! > Guillermina Estiu > estiu@nahuel.biol.unlp.edu.ar > From trunec@elanor.sci.muni.cz Fri Feb 23 07:42:04 1996 Received: from aragorn.ics.muni.cz for trunec@elanor.sci.muni.cz by www.ccl.net (8.7.1/950822.1) id HAA08683; Fri, 23 Feb 1996 07:14:12 -0500 (EST) Received: from elanor.sci.muni.cz by aragorn.ics.muni.cz with SMTP id AA14840 (5.67a8/IDA-1.4.4 for ); Fri, 23 Feb 1996 13:13:51 +0100 Received: from [147.251.76.16] (casiopeia.physics.muni.cz [147.251.76.16]) by elanor.sci.muni.cz (8.7.1/8.7.1) with SMTP id NAA05928 for ; Fri, 23 Feb 1996 13:14:09 +0100 (MET) From: "David Trunec" Date: Fri, 23 Feb 96 13:20:55 CST Message-Id: <171.trunec@elanor.sci.muni.cz_POPMail/PC_3.2.2> X-Popmail-Charset: English To: chemistry@www.ccl.net Subject: relaxed potential energy scan with G94 Dear netters, I have problem with the calculation of relaxed potential energy scan using G94. I am using the following job: %Chk=SF6 # MP2/6-31G* SCAN=OPT SF6 calculation 0 1 S1 F1 S1 sfv F2 S1 sf F1 90.0 F3 S1 sf F1 90.0 F2 90.0 F4 S1 sf F1 90.0 F2 180.0 F5 S1 sf F1 90.0 F2 -90.0 F6 S1 sf F2 90.0 F1 180.0 sfv 1.2 S 30 0.05 sf=1.595 I want to scan variable sfv and optimize other variables. But G94 finds fully optimized geometry and ends, it does not do the scan. Could you, please, write me, what I am doing bad ? Thanks, David Trunec From OLIVER@psipsy.uct.ac.za Fri Feb 23 11:30:12 1996 Received: from uctmail2.uct.ac.za for OLIVER@psipsy.uct.ac.za by www.ccl.net (8.7.1/950822.1) id KAA11280; Fri, 23 Feb 1996 10:38:15 -0500 (EST) Received: by uctmail2.uct.ac.za (Smail3.1.29.1 #15) id m0tpzZ6-0005AtC; Fri, 23 Feb 96 17:37 SAT Message-Id: Received: by uctmail2.uct.ac.za (Mort 2.12) id 23250 from PSIPSY; Fri Feb 23 17:37:48 1996 From: "Oliver Hill" Organization: Dept of Chemistry, UCT To: chemistry@www.ccl.net, JACKSON@psipsy.uct.ac.za, GERALD@psipsy.uct.ac.za Date: Fri, 23 Feb 1996 17:43:37 SAST-2 Subject: SUMMARY:SGI Indigo2 Screen Reply-to: oliver@psipsy.uct.ac.za Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Dear CCLers Thank you to everyone you responded to my query (original below), it seems we're not alone with our problem or our low budget!! Here is a summary for those interested. Original message: Dear ccl'ers We have a SGI Indigo2 which we use for modelling using BIOSYM's software. Our screen has recently died and we are looking at cheaper alternatives to what is normally supplied. Has anyone out there adapted a high res pc screen to be used on an Indigo2 (XL graphics) and what sort of performance does it give? How do you go about it? Any help or info will be very much appreciated. I'll post a summary if anyone else is interested. Oliver Hill ----------------------------------------------- Responses: Dear Dr. Hill: Yes, please do post a response if you get answers. There are so many of us without the funds for a new system. Sincerely, Anita Zvaigzne Welch Postdoctoral Fellow University of North Texas Health Science Center at Fort Worth ----------------------------------------------- Hi Oliver, I am writing this on a Indigo-2 with a Nanao 21" monitor (F2-21). SGI's "sync on green", and the required cabling (not necessarily the unique solution) is a 13W3 to RGB (aka BNC) cable. Plug the red, green and blue cables into the back of the monitor, leave the sync cable hanging, and it should work. I just did this yesterday... so far I am pleased with the monitor. Joe ---------------------------------------- Dear Oliver, we have no experiences with SGI but with other workstations: Sun and HP. I tried to connect the monitor of my PC to them and the results were lousy. HP has a special cable for the monitors such that all other default BNC connections give wrong colours. This is similar for Sun. We have ordered a couple of cables but none of them did a good job. BTW, the monitor is the part of the equipment the human has most contact with. To save here is to save on the wrong place (mostly and ergonomically). Best regards, Thomas ----------------------------------------- Dear netter We are runing a indigo R4000 with a SONY 20" monitor that is avaible for all personal computers (Mac, PC). It has a RGB plug behind just as the SGI's does. In fact, I do think that most of the screens sold by them are SONY. I just want to had that we are using the stereo glasses and that It works perfectly well. In France, the lowest price I saw for it was 10 000 FF (~ 2000 US $). Bye ________________________________________________________________________________ Jacques-Antoine DURET GROUPE DE PHARMACOCHIMIE MOLECULAIRE UFR DE PHARMACIE Universite Joseph Fourier GRENOBLE 5 Avenue de Verdun Tel : (33) 76 04 10 00 38243 Meylan FRANCE Fax ; (33) 76 41 85 71 E-Mail : Jacques-Antoine.DURET@ujf-grenoble.fr ________________________________________________________________________________ I had the same thing happen and am currently fighting with SGI over repair/replacement. Please let me know what you find out. The screens on our older 4D/30Gs are still going fine, so I wonder if the Indigo IIxl screens are 'lemons'. Cheers, Dave Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers CSIRO: http://www.csiro.au Private Bag 10,Rosebank MDC, Clayton, Australia http://www.chem.csiro.au ------------------------------------------ ______________________________________________________________________ | Oliver Hill | | | Department of Chemistry | "The true scientist never | | University of Cape Town | loses the faculty of | | Rondebosch, 7700 | amazement. It is the essence | | SOUTH AFRICA | of his(her) being." | | oliver@psipsy.uct.ac.za (internet) | - HANS SELYE | | | | | Tel. +27-21-650-2527 | | | Fax. +27-21-650-3788 | | |____________________________________|_______________________________| | http://www.cem.uct.ac.za/PeopleInChemDept/grad/oliver-hill.html | |____________________________________________________________________| From grzesb@icm.edu.pl Fri Feb 23 11:48:42 1996 Received: from atol.icm.edu.pl for grzesb@icm.edu.pl by www.ccl.net (8.7.1/950822.1) id LAA11608; Fri, 23 Feb 1996 11:14:24 -0500 (EST) Received: from korab.icm.edu.pl (korab.icm.edu.pl [148.81.208.144]) by atol.icm.edu.pl (8.6.12/8.6.9) with ESMTP id RAA23264 for ; Fri, 23 Feb 1996 17:14:19 +0100 Received: (from grzesb@localhost) by korab.icm.edu.pl (8.6.12/8.6.9) id RAA02328 for chemistry@www.ccl.net; Fri, 23 Feb 1996 17:14:11 +0100 Date: Fri, 23 Feb 1996 17:14:11 +0100 From: Grzegorz Bakalarski Message-Id: <199602231614.RAA02328@korab.icm.edu.pl> To: chemistry@www.ccl.net Subject: G94:SUMMARY:Out of memory in l303.exe Dear Netter, Many thanks to all who respond for my querry on l303.exe in Gaussian 94. I've got some useful advices and some comments. There was a little confusion about system I've metioned, because I've forgot to add diffusive functions in my mail (opposite to my input file). Finally my initial input line was: #P blyp/6-311++(2df,2pd) scf=(direct). and the system was Zn2+H2O, which gave 138 basis functions and 38 electrons. The final solution I've chosen, was (proposed by XIANZ@ASUCHM.LA.ASU.EDU) to skip l303.exe. So my input line was: %Mem=5000000 #P blyp/6-311++(2df,2pd) IOP(3/36=-1) scf=(direct) I was able to do SCF however for optimization I had to add more memory. Thanks again, and best wishes,- Grzegorz Bakalarski ********** *************************** ********************************************** HERE BEGINS FULL SUMMARY: *********************************************************************** *********************************************************************** ORIGINAL QUERRY: ********************************************** ************************** ********* Dear Netters, I am quite new in using G94. So maybe it is a FAQ ... . I have a system with 138 basis functions. (H2O...ZN2+) and I use 6-311(2df,2pd) basis set. Until I request at least 10MW memory (%Mem=6 000 000), I get a message: (Enter /scratch/gaussian_OSF1/g94/l303.exe) DipDrv: MaxL=1. Out of memory in DipPsm. Error termination via Lnk1e in /scratch/gaussian_OSF1/g94/l303.exe. In G94 User Reference I found that l303 calculates multipole integrals. My question are: ^^^^^^^^^^^^^^^ 1) What are these "multipole integrals"Remote server has closed connection 2) Is there any way to force Gaussian to use smaller amount of memory ? ( I tried SCF=DIRECT or SCF=CONVENTIONAL or INT=NoRaffinetti and other options ) Thanks for any help. I will summarize if there will be any interest . Grzegorz Bakalarski ********** *************************** *********************************************************************** RESPONSES: *********************************************************************** ************************** ********* From XIANZ@ASUCHM.LA.ASU.EDU Tue Feb 20 17:35 CET 1996 Dear Grzegorz: Those integrals are used to calculate quadripole and higher. Generally we don't need those things. You may try to turn off options of calculating multipoles by setting IOP(36) = -1 for overlay 3. But I still suspect if this will work. Back a few years ago, I managed to transport G86 my PC. As far as I remember, Gaussian program kind of preset (or say pre-allocate space for those matrices). G94 may change that, I don't know. -Gu ********** *************************** *************************** ********* From amasunov@shiva.Hunter.CUNY.EDU Tue Feb 20 00:52 MET 1996 I also hit this sometimes. It seems like a bug in Gaussian: it requires more memory than needs. Did you try to contact Gaussian Inc.? Please post summary. AM __ _________ / \ / _ _ \ Artem Masunov - amasunov@shiva.hunter.cuny.edu / \\ \\ \\ \ Chemistry Department, Hunter College / /\ \\ \\ \\ \ City University of New York / ____ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 /__/\__/\__\\__\\__\\__\ Tel: (212) 725-0317, Fax: (212) 772-5332 \__\/ \/__//__//__//__/ ********** *************************** *************************** ********* From jskwiat@phys.uni.torun.pl Tue Feb 20 11:45 MET 1996 Panie Grzegorzu, mysle ze nie warto wykonywac obliczen z funkcjami f dla ukladu woda + Zn2. Wykorzystanmie tych fiunkcji nie wiele daje, a liczy sie bardzo dlugo. Moze Pan raczej sprobuje z funkcjami dyfuzyjnymi (one sa wazne dla kompleksow)... Staszek Kwiatkowski ********** *************************** *************************** ********* From: cory@bohr.chem.mun.ca (Cory C. Pye) I believe that the multipole integrals are those integrals of the form , where l,m,n >= 0 . These are needed in calculating the dipole, quadrupole, octupole moments, which I believe aren't applicable to a charged molecule. You may wish to use a smaller basis set. The f orbitals may be contributing to the memory problem, so unless they are absolutely necessary, you might want to use something like 6-311(2d,2p), or if they are needed, maybe 6-311(2df,2p). What are d's on Hydrogen going to improve, unless you need to do some superaccurate IR or Raman intensity calculation, or a large scale CI. We have been able to achieve decent results for metal water clusters even with a 6-31G(d) basis set, see JPC 99 3793 (1995) and JPC 100 601 (1996) especially the latter, at least for vib. freq's. We have also performed several calcs on other M(H2O)6 m+ ions. (We used G92, but these should be fairly similar). I did not realize there was a 6-311G basis set for Zn, do you have a reference handy? I know of the 6-311G basis for C-N and of the MacLean-Chandler basis sets for second-row atoms. 2) SMALLER memory? This usually is only a problem for small machines (Linux PC, Apollo DN 10000, Commodore VIC-20 :-) ) Just set %mem=whatever_you_want_as_your_maximum. What I find best is to look at the amount available (say, from vmstat) and set it to correspond to just a little under that, IF IT NEEDS A LOT. Setting it to be more means that your system will swap like mad, making other users mad as well. -Cory ************* ***************** ! Cory C. Pye *** ** ** ** ! Graduate Student ** * **** ! Unpaid Sys Admin ** * * ! Theoretical and ** * * ! Computational Chemistry *** * * ** ! ***************** ! Les Hartree-Focks ************* ! (Apologies to Montreal Canadien Fans) ********** *************************** *************************** ********* From: gaussian.com!fox@lorentzian.com (Doug Fox) Dr. Bakalarski, I have tried to duplicate your problem and find that it runs in 4MW but I don't get 138 basis functions so I don't think I have interpreted your description correctly. Which revision of G94 are you using? You can use the old G92 algorithm by using INT=(Rys1E) which should use less memory even if it is slightly slower. Douglas J. Fox Director of Technical Support help@gaussian.com ********** *************************** *************************** ********* From marcin@tiger.chem.uw.edu.pl Wed Feb 21 10:21 MET 1996 Moze nie bedzie to odpowiedz na Panskie klopoty wprost, ale wydaje mi sie ze chyba Panskie klopoty zaczynaja sie i koncza w dobraniu ilosci pamieci do obliczen. 138 funkcji bazy to raczej standardowe obliczenie w przypadku G94 i zwykle 3 megaslowa starczaja. W Panskim przypadku troche nie moglem sie zorientowac o ile mega slow chodzi (10 czy 6?) ale zakladajac ze G94 jest zainstalowany na Alphie w ICM, ktora ma zdaje sie 64 MB RAM rezerwacja 10 Mslow musi zakonczyc sie kleska (10*8*1000000> 64 MB RAM). Jesli mozna zadac pytanie: co za obliczenie wymaga az 10 MW pamieci, ktorys rzad rachunku Mollera-Plesseta, czestosci? Powyzsze spostrzezenia zakladaja ze slowo ma 8 bajtow, jesli wiecej (a tak jest na Crayach) to jest jeszcze gorzej, bo w zakladanych 64 MB RAM mniej jest slow. 64 MB RAM to drugie zalozenie. Serdecznie pozdrawiam i mam nadzieje, ze choc troche pomoglem Marcin Wisiorowski marcinw@icm.edu.pl albo marcin@chem.uw.edu.pl ********** *************************** ******************************************************************************* END OF FILE ******************************************************************************* *************************** ********* From owner-chemistry@ccl.net Fri Feb 23 12:30:12 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id LAA11918; Fri, 23 Feb 1996 11:43:00 -0500 (EST) Received: from cayman.ucs.indiana.edu for chakravo@juliet.ucs.indiana.edu by bedrock.ccl.net (8.7.1/950822.1) id LAA22236; Fri, 23 Feb 1996 11:42:54 -0500 (EST) Received: from juliet.ucs.indiana.edu (chakravo@juliet.ucs.indiana.edu [129.79.10.43]) by cayman.ucs.indiana.edu (8.7.3/8.7.3/1.10IUPO) with ESMTP id LAA15838 for ; Fri, 23 Feb 1996 11:43:36 -0500 (EST) Received: (from chakravo@localhost) by juliet.ucs.indiana.edu (8.7/8.7/regexp($Revision: 1.3 $) id LAA23719; Fri, 23 Feb 1996 11:42:47 -0500 (EST) Date: Fri, 23 Feb 1996 11:42:47 -0500 (EST) From: "Subhas J. Chakravorty" X-Sender: chakravo@juliet.ucs.indiana.edu To: chemistry@ccl.net Subject: Pseudopotential LANL1DZ Gaussian-92 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I want to print out the LANL1DZ Pseudopotential, is it possible ? using the Gaussian-92 program Subhas J. Chakravorty chakravo@indiana.edu Chemistry,Indiana University,Bloomington,IN-47405 From owner-chemistry@ccl.net Fri Feb 23 14:30:10 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id OAA13421; Fri, 23 Feb 1996 14:23:16 -0500 (EST) Received: from if1.if.ufrgs.br for PEROTT@if.ufrgs.br by bedrock.ccl.net (8.7.1/950822.1) id OAA04367; Fri, 23 Feb 1996 14:23:14 -0500 (EST) From: Received: from if1.if.ufrgs.br by if1.if.ufrgs.br (PMDF V4.3-10 #7035) id <01I1K4W38HEO000NR8@if1.if.ufrgs.br>; Fri, 23 Feb 1996 16:23:31 -0003 Date: Fri, 23 Feb 1996 16:23:31 -0003 Subject: Carbon-silicon binding energy To: chemistry@ccl.net Message-id: <01I1K4W39JZM000NR8@if1.if.ufrgs.br> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, We are dealing with a semiempirical model of diamond deposition onto a silicon substrate and we have some dificulties to found a suitable value for the binding energy between carbon and silicon atoms at the surface of the substrate. Any reference about this subject will be very welcome. Best wishes, Claudio Perottoni Universidade Federal do Rio Grande do Sul Instituto de Fisica Porto Alegre - BRAZIL e-mail: PEROTT@IF.UFRGS.BR From wuping@nsrc.nus.sg Fri Feb 23 23:30:26 1996 Received: from aba.nsrc.nus.sg for wuping@nsrc.nus.sg by www.ccl.net (8.7.1/950822.1) id WAA16958; Fri, 23 Feb 1996 22:55:50 -0500 (EST) Received: by aba.nsrc.nus.sg (8.7.2/SMI-SVR4) id LAA15701; Sat, 24 Feb 1996 11:54:55 +0800 (SGT) Date: Sat, 24 Feb 1996 11:54:55 +0800 (SGT) From: Wu Ping To: chemistry@www.ccl.net Subject: register Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII My name is Ping WU, a research scientist in the National Supercomputing Research Centre of Singapore. Please register me on the computational chemistry list. Thanks. Ping WU, Ph.D Research Scientist