From ADRIAN@WCHUWR.CHEM.UNI.WROC.PL Wed May 20 07:07:43 1998 Received: from gerwazy.chem.uni.wroc.pl (gerwazy.chem.uni.wroc.pl [156.17.86.132]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA23188 for ; Wed, 20 May 1998 07:07:40 -0400 (EDT) Received: from wchuwr.chem.uni.wroc.pl (wchuwr.chem.uni.wroc.pl [156.17.86.157]) by gerwazy.chem.uni.wroc.pl (8.8.8/8.8.8) with ESMTP id NAA03083 for ; Wed, 20 May 1998 13:11:01 +0200 (MET DST) Received: from ICHUWR/SpoolDir by wchuwr.chem.uni.wroc.pl (Mercury 1.31); 20 May 98 13:07:29 +0200 Received: from SpoolDir by ICHUWR (Mercury 1.31); 20 May 98 13:07:14 +0200 From: "Adrian Radomir Jaszewski" Organization: University of Wroclaw (Chemistry) To: chemistry@www.ccl.net Date: Wed, 20 May 1998 13:07:12 GMT+2 Subject: ESR(EPR) spectra; G-tensor calculations Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Message-ID: <31452944DD@wchuwr.chem.uni.wroc.pl> Dear CClers, I'm interested in application of DFT calculations in determination of the geometry and magnetic parameters (isotropic and anisotropic) of organic radicals. I know that Gaussian94 produces output called "Fermi Contact Analysis" for each atom in the molecule.These values can be easily convert to isotropic EPR (ESR) hyperfine coupling constants. In order to perform G-TENSOR calculations I used the following options in the input: # PROP=EFG IOp(6/17=2,6/26=4). There are several sections in the output: ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- XX YY ZZ ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- XY XZ YZ ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ---- Eigenvalues ---- ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ( tensor representation ) 3XX-RR 3YY-RR 3ZZ-RR ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ( tensor representation ) ---- Eigenvalues ---- ----------------------------------------------------- but I don't know how to comprare these calculated values with the anisotropic parameters derived from the experiment - EPR (ESR) spectrum of the radical. Could anyone direct me to the proper references and/or shed some light into this topic? Many Thanks Adrian R. Jaszewski -------------------------------------------------------------- \ Adrian R. Jaszewski / \ Department of Chemistry / \ University of Wroceaw / \ 14 Joliot-Curie St., 50-383 Wroceaw, Poland / \ e-mail: adrian@wchuwr.chem.uni.wroc.pl / -------------------------------------------------------------- From fdeprof@ulb.ac.be Wed May 20 10:23:22 1998 Received: from rc1.vub.ac.be (rc1.vub.ac.be [134.184.129.1]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA24399 for ; Wed, 20 May 1998 10:23:17 -0400 (EDT) Received: from mach.vub.ac.be (mach.vub.ac.be [134.184.129.3]) by rc1.vub.ac.be (8.8.8/%I%.0.ap (rc1)) id QAA19103; Wed, 20 May 1998 16:20:58 +0200 (MET DST) for Received: from localhost (fdeprof@localhost) by mach.vub.ac.be (8.8.5/%I%.1.ap (mach.test)) id QAA24938; Wed, 20 May 1998 16:23:03 +0200 (MET DST) for Date: Wed, 20 May 1998 16:23:02 +0200 (MET DST) From: De Proft Frank X-Sender: fdeprof@mach.vub.ac.be To: chemistry@www.ccl.net Subject: El. repulsion integrals over STO's Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, Can anybody provide me with reference concerning the calculation of the integral: I=integral(rho(r)rho(r')drdr'/|r-r'|) where rho(r) and rho(r') are expressed as a sum over Slater type orbitals. best regards, F. De Proft Free University of Brussels From armel@fluo.univ-lemans.fr Tue May 19 04:09:52 1998 Received: from aviion.univ-lemans.fr (aviion.univ-lemans.fr [192.93.244.3]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA12343 for ; Tue, 19 May 1998 04:09:46 -0400 (EDT) Received: from fluo.univ-lemans.fr by aviion.univ-lemans.fr (SMI-8.6/SMI-SVR4) id KAA19438; Tue, 19 May 1998 10:07:04 +0100 Received: from pcb4122.univ-lemans.fr by fluo.univ-lemans.fr (AIX 3.2/UCB 5.64/4.03) id AA19672; Tue, 19 May 1998 11:09:45 +0200 Message-Id: <3.0.32.19980519101247.006b968c@fluo.univ-lemans.fr> X-Sender: armel@fluo.univ-lemans.fr (Unverified) X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Tue, 19 May 1998 10:12:47 +0200 To: chemistry@www.ccl.net From: Armel Le Bail Subject: Announcing the SDPD Round Robin Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" STRUCTURE DETERMINATION BY POWDER DIFFRACTOMETRY ROUND ROBIN Organisers: Armel Le Bail (University of Le Mans) and Lachlan Cranswick (Daresbury Laboratory). (Deadline for submission of solutions - June 30, 1998) http://fluo.univ-lemans.fr:8001/SDPDRR/ This is to announce the availability of powder diffraction data as part of the Structure Determination by Powder Diffractometry Round Robin (SDPDRR). Participants have the option of solving one or both of two samples: i) An Inorganic Phase ii) An Organic Pharmaceutical Compound The data and information on the samples can be emailed, if web links are too slow or congested. A poster for pinning on department bulletin boards is available on the web-site. Background and protocol are available from the website. A summary of results will be presented at an invited talk on "Trends in Structure Determination from Powder Diffraction" at the August 1998 ECM-18 meeting in Prague. Armel Le Bail (E-mail: armel@fluo.univ-lemans.fr) Lachlan Cranswick (E-mail: l.cranswick@dl.ac.uk) From patrikj@moore.Kemi.UU.SE Tue May 19 04:11:11 1998 Received: from akka.kemi.uu.se (root@akka.Kemi.UU.SE [130.238.22.47]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA12363 for ; Tue, 19 May 1998 04:11:10 -0400 (EDT) Received: from moore.Kemi.UU.SE (moore.Kemi.UU.SE [130.238.22.35]) by akka.kemi.uu.se (8.8.8/8.8.8) with SMTP id KAA24207 for <@akka.kemi.uu.se:chemistry@www.ccl.net>; Tue, 19 May 1998 10:32:06 +0100 (WET DST) Received: by moore.Kemi.UU.SE (950413.SGI.8.6.12/930416.SGI) for chemistry@www.ccl.net id KAA02626; Tue, 19 May 1998 10:07:38 -1500 From: "Patrik Johansson" Message-Id: <9805191007.ZM2624@moore.Kemi.UU.SE> Date: Tue, 19 May 1998 10:07:37 +0000 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Summary IR/Raman Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CClers I would like to thank for the response I got from my posting regarding IR/Raman spectra from calculated values. I have not had time to look them up to see what suits me best, aslthough I suspect that I was not clear that I would need a possibility to manually edit the width of each peak to make a kind a best fit with several experimental spectra, anyway, here is a summary of the replies until now. I hope that it will help someone else too. I'm especially grateful to Jens from Roskilde who sent a simple basic program (LORENTZ) which I include in the summary ( the mail from him is in Danish, readable for me being Swedish, but probably hard for most of you to grasp ;-) best regards, Patrik //My original query : Dear CCLers Does anyone know of a program which can be used to construct an artificial vibrational spectrum from a Freq calculation in G94 or similar e.g. using the .log file or .chk file ? For my purpose it would be nice if overlapping bands, overtones and mixed bandforms could be treated as well as the possibility to change the FWHH parameter for each band individually. Thanks for any answers and of course I will summarise the replies. Patrik //Dear Patrik, I think that you may use the Gauss View to your purpouses. With this program you can visualize all the resouts using the .log or .chk files. I hope that this clue could be useful. Sergio Augusto Jardino Filho sjardino@quim.iq.usp.br Intituto de Quimica - Universidade de Sao Paulo Brazil hi... //You could try inporting the freq file into a prog like hyperchem... which would draw a vib spectrum... Megan Govender //Kaere Patrik, nedenstaaende finder du listning af et lille BASIC-program "Lorentz" der producerer et 'kunstigt spektrum' under antagelse af Lorentz linieform. Programmet laeser input fra en fil, der indeholder det beregnede spektrum Xi, Yi, hvor Xi er boelgetallet (eller tilsvarende) og Yi er intensiteten (eller tilsvarende): 512.62 7.43 517.73 1.19 719.45 170.34 . . 0 0 Inputfilen skal slutte med '0 0' som vist. Output skrives paa samme maade i en fil, i form af punkter paa en spektralkurve bestaaende af bidrag fra (overlappende) Lorentz-linier. Denne fil kan laeses ind i et grafik-program til display, editing, og udskrift af det kunstige spektrum. Jeg bruger ORIGIN til dette formaal. > For my purpose it would be nice if overlapping bands, overtones and mixed > bandforms could be treated as well as the possibility to change the FWHH > parameter for each band individually. Det lille program "Lorentz" er meget simpelt og antager samme HWHM (Half-Width at Half-Maximum) for alle linier; HWHM = 1 - 3 cm-1 synes passende for de fleste IR spektre (vaerdien inputtes fra keyboard). Indenfor den harmoniske tilnaermelse har overtone- og kombinationsbaand zero-intensitet og vil normalt ikke blive beregnet. Mange hilsener, Jens >--< 10 '*************************************************************** 20 ' 30 ' * LORENTZ * 40 ' 50 ' Jens Spanget-Larsen, Oct. 1997 60 ' 70 '*************************************************************** 80 DEFINT I,J,K,L,M,N : DEFDBL A-H,O-Z 90 OPTION BASE 1 100 DIM X(200),S(200) 110 PRINT : PRINT "Program LORENTZ" : PRINT 120 LINE INPUT "Input File? ", E$ 130 LINE INPUT "Output File? ", F$ 140 OPEN "I",#1,E$ 150 OPEN "O",#2,F$ 160 PRINT "Lorentzian Lineshape:" 170 INPUT " Half-Width at Half-Maximum (HWHM)";HWHM 180 ' PRINT#2, "Lorentzian Lineshape, HWHM ="; HWHM 190 PRINT "Output-Frequency Range:" 200 INPUT " Minimum";XMIN 210 INPUT " Maximum";XMAX 220 PRINT "Read Input File:" 230 N=0 240 N=N+1 250 INPUT#1, X,S 260 IF X=0 THEN 300 270 X(N)=X : S(N)=S 280 PRINT X(N);S(N) 290 GOTO 240 300 N=N-1 310 DX=HWHM/5! ' steplength determined as a fraction of HWHM 320 PRINT : PRINT "Computing";1+INT((XMAX-XMIN)/DX);"Output Points...." 330 DMAX=HWHM*100! ' this is for speed; can be changed or omitted 340 B=HWHM^2 350 XL=XMIN-DX 360 XL=XL+DX 370 IF XL>XMAX THEN 460 380 SL=0 390 FOR I=1 TO N 400 D=ABS(XL-X(I)) 410 IF D>DMAX THEN 430 420 SL=SL+S(I)*B/(B + D^2) 430 NEXT I 440 PRINT#2, USING "######.####";XL,SL 450 GOTO 360 460 PRINT : PRINT "End of RUN" 470 PRINT : PRINT "To Quit: Enter 'SYSTEM'" 480 END =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= //I'm not quite sure but AniMol should do it. From other side it shuldn't be to complicated to make it with any spreedshet with graphic (to complicated means not time consuming).Krzys Radacki //--hello patrick, try MOLDEN. This is avery good visualizer for Gaussian output. look at http://www.caos.kun.nl/ go in the directory modeling. Klick on Molden (one program among others in this directory) hope this helps, christoph ---- Christoph Widauer Laboratorium f. Anorganische Chemie ETH-Zentrum CAB B24.1-3 Universitätsstrasse 6 CH-8092 Zuerich end of summary -- Dr Patrik Johansson Inorg. Chem. Angstromlaboratory Box 538 SE-751 21 Uppsala Uppsala University SWEDEN patrikj@moore.kemi.uu.se -- Dr Patrik Johansson Inorg. Chem. Angstromlaboratory Box 538 SE-751 21 Uppsala Uppsala University SWEDEN patrikj@moore.kemi.uu.se From s.m.todd@chem.hull.ac.uk Tue May 19 06:12:14 1998 Received: from mailhub3.hull.ac.uk (puccini.ucc.hull.ac.uk [150.237.196.2]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id GAA13229 for ; Tue, 19 May 1998 06:12:05 -0400 (EDT) Received: from humus.ucc.hull.ac.uk by puccini.ucc.hull.ac.uk; Tue, 19 May 1998 11:11:42 +0100 Received: from attilla.hull.ac.uk [150.237.108.105] by humus.ucc.hull.ac.uk with esmtp (Exim 1.60 #1) id 0ybjN0-0003Da-00; Tue, 19 May 1998 11:11:42 +0100 Message-ID: <35615AFF.AD658128@chem.hull.ac.uk> Date: Tue, 19 May 1998 11:12:15 +0100 From: Stevie T X-Mailer: Mozilla 4.01 [en] (Win95; I) MIME-Version: 1.0 To: ccl Subject: summary of semi-empirical calculations post.... X-Priority: 3 (Normal) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Cheers for the replies regarding my question on dipole moments. The replies are all summarised below. My original post : Hi all... I have recently been doing some dipole moment calculations using the AM1 and PM3 semi-empirical methods in Hyperchem. I have been trying the caculations at different torsion angles and obtaining some reasonable results. However, occasionally a difference as small as 10 degrees makes the dipole moment value increase from 4D to about 4000D. Has anyone else had this problem ? What do people think of the accuracy of semi-empirical calculations for such properties as dipole moments ? Also, when the calculations were repeated under Mopac/AM1 and Mopac/PM3 in Cerius2 they yielded reasonable results. I presume this is to do with the individual ways in which the two similar methods are implemented under different packages (ie Hyperchem and Mopac). Has anyone any ideas on this or any references to work done on this ? ================== I'm not an expert in computational chemistry, but you might want to look at an article by Storer et. al. J. Comp.Aided Mol. Design 9 (1995) 87-110 where roughly 200 AM1 and PM3 dipole moments for different neutral molecules are compared with those obtained from an alternative charge mapping method. The RMS errors reported in this article are 0.30 D and 0.26D respectively for the AM1 and PM3 semi-empirical methods. The point of the article is to offer an alternative charge model with improved accuracy. Hope this helps answer your question. Brian Williams, Chemistry, Bucknell University ====================== >From : Dr. Jose Luis Garcia de Paz Hi Mulliken charges an dipole moments when heteroatoms are included are often unreliable at PM3 level due the parametrization. They are much better at AM1 level . However PM3 geometries are usually better than the AM1 ones. Regards Jose ================== This seems to be a bug in Hyperchem. Semiempirical dipole moments may be not perfect, but they are not *that* bad. In fact, 4000D molecular dipole moment would be very strange coming from any method: it implies that your molecule has two electron-sized local charges separated by almost 1000 angstrom. Or two 10e charges at 100 angstrom, etc. Regards, /Serge.P =================== -- "I used to think the brain was the most important organ in the body, 'til I realized yeah, look what's telling me that." -- Emo Phillips mail to : S.M.Todd@chem.hull.ac.uk web-site: http://www.hull.ac.uk/php/chpsmt/ -- "I used to think the brain was the most important organ in the body, 'til I realized yeah, look what's telling me that." -- Emo Phillips mail to : S.M.Todd@chem.hull.ac.uk web-site: http://www.hull.ac.uk/php/chpsmt/ From tcundari@msuvx2.memphis.edu Tue May 19 10:49:54 1998 Received: from msuvx2.memphis.edu (msuvx2.memphis.edu [141.225.1.3]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA16094 for ; Tue, 19 May 1998 10:49:53 -0400 (EDT) Received: from tcundari.memphis.edu ([141.225.145.43]) by MSUVX2.MEMPHIS.EDU (PMDF V5.1-8 #16781) with SMTP id <01IX7OYGYHYO8ZOYYH@MSUVX2.MEMPHIS.EDU> for CHEMISTRY@www.ccl.net; Tue, 19 May 1998 09:49:31 CST Date: Tue, 19 May 1998 09:48:43 -0500 From: "Thomas R. Cundari" Subject: Re: CCL:G:convergence criterion in SCF for calculation of polarizability In-reply-to: X-Sender: tcundari@cc.memphis.edu To: patrick Cc: CHEMISTRY@www.ccl.net Message-id: <3.0.5.32.19980519094843.007b5dc0@cc.memphis.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Content-type: text/plain; charset="us-ascii" Dear Patrick, You must be very careful in calculating polarizability and related nonlinear optical properties as these require very careful attention to the SCF convergence criteria than normal electronic structure calculations. My colleague here @ U of of Memphis, Henry Kurtz, has a chapter in an upcoming issue of Reviews in Computational Chemistry that touches upon this. In a recent paper in collaboration with Henry (Cundari, Kurtz & Zhou J Phys Chem, A, 1998, 102, 2962) that investigates the NLO props of inorganic complexes we used a convergence of 10^-10 plus several other options relating to the size of integrals that could be ignored. Tom Cundari At 09:26 PM 5/19/98 +0800, you wrote: >Hello! In Gaussian 94, the SCF convergence will be finished when a >specific density-based convergence criterion (10^-N) is met. What is the >convergence criterion suitable for calculation of polarizability? Of >course, 10^-8 is the best. However, it will be paid much computational >time. Is it suitable for choosing 10^-4? > >Thank you for your attention. > >Patrick Pang > ========================================================================== Professor Tom Cundari phone:901-678-2629 Department of Chemistry email: tcundari@memphis.edu University of Memphis FAX: 901-678-3447 Memphis, TN 38152-6060 www.chem.memphis.edu/compchem.html Research: Comp inorganic chemistry, artificial intelligence apps in chemistry; catalysis; advanced materials; ab initio, semi- empirical & MM modeling of metal complexes *** Starting Fall '98 @ UofM: PhD w/ concentration in Comp Chem *** ========================================================================== From dew01@xray5.chem.louisville.edu Tue May 19 14:39:52 1998 Received: from xray5.chem.louisville.edu (xray5.chem.louisville.edu [136.165.12.18]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id OAA18420 for ; Tue, 19 May 1998 14:39:51 -0400 (EDT) Received: (from dew01@localhost) by xray5.chem.louisville.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id OAA12043 for CHEMISTRY@www.ccl.net; Tue, 19 May 1998 14:43:06 -0400 From: "Donald E. Williams" Message-Id: <9805191443.ZM12041@xray5.chem.louisville.edu> Date: Tue, 19 May 1998 14:43:06 -0400 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Electrostatic model for ordinary hydrogen bonds Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii There seems to be a widespread misunderstanding that an ordinary hydrogen bond (say O-H...O) can be modeled with a purely electrostatic potential by "dumping everything into electrostatic parameters". If anyone knows of such a model, I would like to hear about it. There is a parameterization called the "disappearing hydrogen" model of the OHB. In this model, electrostatics are included, but also (and very importantly) the repulsion of the hydrogen atom is set to zero, quite a drastic change from a normal hydrogen atom. It is easily shown that the effect of eliminating hydrogen repulsion is by far more important than the electrostatics. >decompose an HB into its "electrostatic" and "covalent" contributions. An >"ordinary" HB (OHB) has both electrostatic and covalent components, although >it can be reasonably modelled by classical force fields by dumping everything >into electrostatic parameters. An OHB can be neutral or charged. A charged -Donald Williams -- Dr. Donald E. Williams email:dew01@xray5.chem.louisville.edu Department of Chemistry University of Louisville phone:502-852-5975 Louisville, KY 40292 fax: 502-852-8149 From dqua@san.rr.com Wed May 20 19:52:08 1998 Received: from proxyb1-atm.san.rr.com (proxyb1-atm.san.rr.com [204.210.0.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA27911 Wed, 20 May 1998 19:52:07 -0400 (EDT) Received: from zeus (dt0b0n73.san.rr.com [204.210.50.115]) by proxyb1-atm.san.rr.com (8.8.7/8.8.8) with SMTP id QAA10494; Wed, 20 May 1998 16:51:36 -0700 (PDT) Reply-To: From: "Derick J.R. Qua" To: "'David De Vito'" , "'CCL'" Subject: RE: Question about CERIUS 2 Date: Wed, 20 May 1998 16:51:26 -0700 Message-ID: <000401bd844a$342d1ce0$7332d2cc@zeus.san.rr.com> MIME-Version: 1.0 Content-Type: text/plain; charset="windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 In-Reply-To: <003d01bd82f1$a8e43820$0e34c281@PCC2340E.unige.ch> Importance: Normal Hi David... which module of C.2 is that? I know we support volume descriptors in such places as QSAR, but I can't seem to recall anything about "free volume." I also asked a couple of my colleagues regarding this, and I got the same reply. How did you discover this calculation? Sincerely, Derick J.R. Qua Sr. Software Engineer/Physicist Molecular Simulations Inc. (http://www.msi.com) 9685 Scranton Road San Diego, CA US > -----Original Message----- > From: Computational Chemistry List > [mailto:chemistry-request@www.ccl.net]On Behalf Of > David De Vito > Sent: Monday, May 18, 1998 23:45 > To: CCL > Subject: CCL:Question about CERIUS 2 > > > We have purchased the Cerius 2 programm package and I have > a little question about it. > > I tried to use the 'free volume' calculation option and I'd like > to know how the programm make this evaluation since I don't find any > information about it in the help and manuals. > > The help support said me since we don't have any > "maintenance" we can't > obtain any answer in case of problems... That's a pity, really ! > > Thanks in advance for the very helpfully explanations and > best regards. > > > Nice day for all the CCL people, D. De Vito. > > > **************************************************************** > > D. De Vito > Department of Physical Chemistry > Group of Prof. Weber (Computational Chemistry) > University of Geneva > Office 106 - Sciences II > 30, Quai Ernest-Ansermet > 1211 Geneva 4 / Switzerland > +4122 / 702.65.35 (Office) > +4179 / 310.05.76 (Mobile) > +4122 / 733.38.35 (Home) > http://lcta.unige.ch/~devito (Personal Page) > http://www.unige.ch/sciences/chimie (Web Master) > > **************************************************************** > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: David.DeVito@chiphy.unige.ch > -- Original Sender From: Address: David.DeVito@chiphy.unige.ch > 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 > >