From chemistry-request@server.ccl.net Tue Dec 22 05:58:17 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA08686 for ; Tue, 22 Dec 1998 05:58:17 -0500 Received: from stark.udg.es (stark.udg.es [130.206.128.61]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id FAA18121 Tue, 22 Dec 1998 05:53:33 -0500 (EST) Received: from stark.udg.es (cactus.udg.es [130.206.128.70]) by stark.udg.es (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id LAA24008 for ; Tue, 22 Dec 1998 11:54:39 -0200 Message-ID: <367F7ABF.B65B08E6@stark.udg.es> Date: Tue, 22 Dec 1998 11:55:59 +0100 From: "Marta Forés i Bocsh" X-Mailer: Mozilla 4.04 [ca] (Win95; I) MIME-Version: 1.0 To: Lista de Quimica Subject: Re: Energy value for a specific initial orbital set Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear all, I thank to all who replied my question about getting the energy value for an initial guess in Gaussian. The energy value for the last guess of a previous calculation can be obtained with the ‘guess=read’ and ‘scf(maxcyc=1)’ options, although being printed 'after two cycles' in the output file. The initial question and the Prof. S. Fau and D. Babic’s responses are summarized below. I am very grateful to them. Marta Initial question ---------------- We need to get the UB3LYP energy of a molecule with a specific guess obtained from a previous calculation. In GAUSSIAN, there is an option scf(maxcyc=N) that allows to specify the number of scf cycles (N) you want. If N=-1 the program does not do any scf cycle and gives you directly the nuclear energy, if N=0 the program does as many cycles as it is necessary to have the energy converged and if N=1 one gets the energy obtained after doing the second scf cycle (and with the #P option it does not give you the electronic energy difference between the two first cycles, which would permit you to know the fist energy value) Does anybody know if there is any way to obtain the energy value for a specific initial orbital set (obtained from a guess=read commend). Responses ------------- Prof. S. Fau It is a bit confusing. You are right with saying that the electronic energy of cycle 1 belongs to the SCF energy with the label "after 2 cycles", since the SCF energy is the sum of this electronic energy and the nuclear repulsion energy (computed in link 301). But I still think that this SCF energy "after 2 cycles" is the SCF energy that belongs to the guess. (I think the label "after 2 cycles" is wrong.) My arguments are as follows (using a single point calculation of H2 at rHH=1. as an example): To solve the SCF-equations, you take a guess for MOs which allows you to calculate the density matrix and the Fock-matrix. Then you diagonalize the Fock-matrix and finally you get the diagonal matrix of MO energies and a new set of MOs (and a new density matrix). Therefore the density matrix is changed, even if you perform only one SCF-cycle (GAUSSIAN uses differences between old and new density matrices as convergence criterion). With direct SCF GAUSSIAN's default procedure is to save the wavefunction (i.e. the MOs) after each cycle to allow a restart of the SCF. If the SCF is converged, the MOs are also available as a new guess. I repeated the calculations with the command lines 1: # rhf/6-31G(d,p) guess(SAVE,only) with rHH = 1. 2: # rhf/6-31G(d,p) scf(SAVE,maxcyc=1) geom=check guess=check 3: # rhf/6-31G(d,p) scf(restart,nosave,maxcyc=1) geom=check 4: # rhf/6-31G(d,p) scf(restart,SAVE,maxcyc=1) geom=check 5: # rhf/6-31G(d,p) scf(restart,nosave,maxcyc=1) geom=check 6: # rhf/6-31G(d,p) scf(restart,nosave,maxcyc=1) geom=check because H2 is to small to show energy changes if a converged WFN is used as a guess. I got the following energies: 1: no energy 2: -1.06975649801 <-- found better MOs and WROTE them to the checkpoint-file 3: -1.09870782510 <-- found better MOs 4: -1.09870782510 <-- found better MOs and WROTE them to the checkpoint-file 5: -1.09945738967 <-- found better MOs 6: -1.09945738967 <-- found better MOs ___________________________________ Dr. Stefan Fau Fachbereich Chemie, AK Frenking Philipps-Universität Marburg 35032 Marburg, Germany fau@chemie.uni-marburg.de ----------------------------------------------------------------------- Prof. D. Babic I DO NOT see anything strange or anything that would indicate that the energy reported in the first cycle does not correspond to initial orbi- tals. It might be that you don't know a few things that I also learned recently. There are two places in the checkpoint file where the orbitals are stored. The first one is where Guess(Save,Only) stores them and also where the final converged orbitals are saved. These orbitals are read into by Guess=Read command (for example) and you can also read them by performing formchk command. The orbitals obtained during the SCF calculation are stored in the different place in the checkpoint file and they are accessible ONLY by the Restart option. These orbitals are stored only if Save option is active in SCF (not Guess). These orbitals can not be read by formchk (unless one modifies it). The subroutine that controls SCF calculation is CycOpn in l502.F. First, the one- and two-electron parts of the Fock matrix are computed to- gether with one- and two-electron contributions to the energy. They are computed with the initial orbital set which can be from the first or the second orbital block in the checkpoint file, depending on whether Guess=Read is active or SCF(Restart). Then, Fock matrix is diagonalized and the new orbitals are obtained. If Save option is turned ON, they are stored in the second block in the chkpoint file. So the orbitals stored with MaxCyc=1 are not identical to the initial orbitals - they are intended for the next SCF- -cycle. If MaxCyc=1, the job ends, but the succeeding restart will start from THESE orbitals, which were not yet used for calculation of energy. Darko Babic Institute "Rudjer Boskovic" HR-10001 Zagreb, P.O.B. 1016 Croatia From chemistry-request@server.ccl.net Tue Dec 22 07:13:05 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA08747 for ; Tue, 22 Dec 1998 07:13:05 -0500 Received: from panter.icpf.cas.cz (panter.icpf.cas.cz [147.231.136.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA18364 Tue, 22 Dec 1998 07:09:03 -0500 (EST) Received: by panter.icpf.cas.cz with Internet Mail Service (5.0.1460.8) id ; Tue, 22 Dec 1998 13:07:11 +0100 Message-ID: From: Ponec Robert EXCHANGE To: CCL Subject: request for address Date: Tue, 22 Dec 1998 13:07:08 +0100 X-MS-TNEF-Correlator: MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1460.8) Content-Type: multipart/mixed; boundary="---- =_NextPart_000_01BE2DA3.992B52A8" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------ =_NextPart_000_01BE2DA3.992B52A8 Content-Type: text/plain Dear CCL `ers I would like to ask for the e-mail address of Alex Granovsky who distributes PC Gamess. I have been using some address since recentky but this does not seem to work now and I am not sure whether the address was not changed. Many thanks beforehand. Robert Ponec Institute of Chemical Process Fundamentals Czech Academy of Sciences Prague 6, Suchdol 2 165 02 Czech Republic fax: 420 2 20920661 tel:420 2 20390271 email: rponec@icpf.cas.cz ------ =_NextPart_000_01BE2DA3.992B52A8 Content-Type: application/ms-tnef Content-Transfer-Encoding: base64 eJ8+IgwMAQaQCAAEAAAAAAABAAEAAQeQBgAIAAAA4gQAAAAAAADmAAEIgAcAGAAAAElQTS5NaWNy b3NvZnQgTWFpbC5Ob3RlADEIAQWAAwAOAAAAzgcMABYADQAHAAgAAgAVAQEggAMADgAAAM4HDAAW AA0ABwAIAAIAFQEBCYABACEAAABFMzlGNTIxNDY0OTZEMjExQTVFOTAwNjA4Q0U4RUNCRgA2BwEE gAEAFAAAAHJlcXVlc3QgZm9yIGFkZHJlc3MAdgcBDYAEAAIAAAACAAIAAQOQBgBgBgAAKQAAAAsA AgABAAAAQAA5AHC2DpmjLb4BHgBwAAEAAAAUAAAAcmVxdWVzdCBmb3IgYWRkcmVzcwACAXEAAQAA ABYAAAABvi2kRS4UUp/mlmQR0qXpAGCM6Oy/AAAeADFAAQAAAAcAAABSUE9ORUMAAAMAGkAAAAAA HgAwQAEAAAAHAAAAUlBPTkVDAAADABlAAAAAAAIBCRABAAAAOgIAADYCAADgAgAATFpGdau24goD AAoAcmNwZzEyNdMBQwE3MzYB6CACpwIABGNoCsBzZXQwIPhUYWgDcQKDAFAD1BCXqDIzOAAAKgLh YQeAjiAHEwKABxMgQ0UCgHJ9CoF1YwBQCwMLYG4RDhAwMzMLpiBEZcEKwUNDTCBgBJASYEcKsQqE CoBJIHcIYGwgZCBsaWsTsHRvYCBhc2sgAhAFwHQyaBOwZS0AwAMRYWQmZAlwBBFvZhPAbGWQeCBH cgBwb3YZYKZ5GGARYCBkBAB0BRDIYnV0B5FQQxtwE5FZBBAuIBhQEMB2E7BimQnhIHUAkBXQIHMD cPcTsBqGHqFjE7AJcB/wAjDfG/EcwRnBBAAcUG8HkRuwswVAEPBlbRkSGHByGXD/G7AH4ABwGLAY UBOQIYQIcL8TsBwgEQAZ4Bm0GoZ3GVCvIYMQsRXQCYAuF5pNAHB3HAAZ0ABwawQgHkAZkWXnJdEm IRW0MjkR0hepCvT5C7MxNwfxHkAAIB0QAiDHBZAX9QCAdGl0HNEa8tpDGeBtDeAUcVADYB/w+QQR RnUi8BORAjAHQBeFdEN6BZBoE8AtEAEAbfMcABsBU2MIkB/hF4UtUMRhZwpQIDYsBgAVIBZoIUAD IDIXlDE2NQ4gKNAUkC8DUmVwdQcCYA3gF5RmYXg6IC40FpEywAHQOQHQNjaTKSUc4Gw6NHYzOSjQ njcpJSHwGkE0UHJwK1IyQA3hZi4tEB2gY3pfKT8R1AwBF6MU4QA68AAACwAAgAggBgAAAAAAwAAA AAAAAEYAAAAAA4UAAAAAAAADAAKACCAGAAAAAADAAAAAAAAARgAAAAAQhQAAAAAAAAMABYAIIAYA AAAAAMAAAAAAAABGAAAAAFKFAAC3DQAAHgAlgAggBgAAAAAAwAAAAAAAAEYAAAAAVIUAAAEAAAAE AAAAOC4wAAMAJoAIIAYAAAAAAMAAAAAAAABGAAAAAAGFAAAAAAAACwAvgAggBgAAAAAAwAAAAAAA AEYAAAAADoUAAAAAAAADADCACCAGAAAAAADAAAAAAAAARgAAAAARhQAAAAAAAAMAMoAIIAYAAAAA AMAAAAAAAABGAAAAABiFAAAAAAAAHgBBgAggBgAAAAAAwAAAAAAAAEYAAAAANoUAAAEAAAABAAAA AAAAAB4AQoAIIAYAAAAAAMAAAAAAAABGAAAAADeFAAABAAAAAQAAAAAAAAAeAEOACCAGAAAAAADA AAAAAAAARgAAAAA4hQAAAQAAAAEAAAAAAAAAAwDxPwkEAAADAP0/4gQAAAMAJgAAAAAAAwA2AAAA AAADAIAQ/////wIBRwABAAAALAAAAGM9Q1o7YT0gO3A9QVZDUjtsPVBBTlRFUi05ODEyMjIxMjA3 MDhaLTEzMjYAHgA4QAEAAAAHAAAAUlBPTkVDAAAeADlAAQAAAAcAAABSUE9ORUMAAEAABzBwtg6Z oy2+AUAACDCoUiuZoy2+AR4APQABAAAAAQAAAAAAAAAeAB0OAQAAABQAAAByZXF1ZXN0IGZvciBh ZGRyZXNzAB4ANRABAAAAPAAAADxENjYxNDM2RTU1MjVEMTExOEEzRTAwQTBDOTE0MTNERTMwMERE MEBwYW50ZXIuaWNwZi5jYXMuY3o+AAsAKQAAAAAACwAjAAAAAAADAAYQPvhwqQMABxBwAQAAAwAQ EAAAAAADABEQAAAAAB4ACBABAAAAZQAAAERFQVJDQ0xFUlNJV09VTERMSUtFVE9BU0tGT1JUSEVF LU1BSUxBRERSRVNTT0ZBTEVYR1JBTk9WU0tZV0hPRElTVFJJQlVURVNQQ0dBTUVTU0lIQVZFQkVF TlVTSU5HU09NRUEAAAAAAgF/AAEAAAA8AAAAPEQ2NjE0MzZFNTUyNUQxMTE4QTNFMDBBMEM5MTQx M0RFMzAwREQwQHBhbnRlci5pY3BmLmNhcy5jej4Ay1U= ------ =_NextPart_000_01BE2DA3.992B52A8-- From chemistry-request@server.ccl.net Tue Dec 22 08:50:01 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA08763 for ; Tue, 22 Dec 1998 08:50:01 -0500 Received: from goodyear.goodyear.com (internet.goodyear.com [209.57.161.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA19069 Tue, 22 Dec 1998 08:46:00 -0500 (EST) Received: from imailhub.goodyear.com by goodyear.goodyear.com via smtpd (for www.ccl.net [192.148.249.5]) with SMTP; 22 Dec 1998 13:46:01 UT Received: from HQLMS001.GOODYEAR.COM (hqlms001.goodyear.com [163.243.51.60]) by goodyear.com (8.8.8/8.8.8) with SMTP id IAA25416 for ; Tue, 22 Dec 1998 08:42:29 -0500 (EST) Received: by HQLMS001.GOODYEAR.COM (Soft-Switch LMS 3.0) with snapi via NOTES id 0056650001255277; Tue, 22 Dec 1998 08:46:07 -0500 From: EILERT OFSTEAD To: Subject: Quantifying Agostic H--M Interactions? Message-ID: <0056650001255277000002L572*@MHS> Date: Tue, 22 Dec 1998 08:46:07 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Disposition: inline Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id IAA08764 I would be interested in the comments of CCL'ers regarding preferred strategies for evaluating organometallic compounds which may have agostic interactions present. In particular, I want to compare the relative stabilities of isomers where only one has a probable agostic interaction. Both accuracy and efficiency are of value here, so some compromise might be expected. My interest includes both alkali metal and transition metal compounds. One would expect correlation effects to be important in these weak non-bonded interactions, so post-HF methods are probably indicated (pain! avoid if possible!), but since some of the DFT methods supposedly include correlation, I have explored them tentatively as well. Scatter!!! With Li complexes, the highest Li-H interaction **appears** to be indicated when using MP2/HF, but when I try the more efficient LMP2 method available in Jaguar, eg, a substantially higher stabilization seems indicated (+1 kcal. Real??). And DFT methods consistently give somewhat lower apparent stabilization energies, intermediate between MP2 and straight HF. What is a poor chemist to believe. Maybe that's life in the modeling world (at least in my short existence there). So, recommendations, references, etc would be much appreciated. thanks, and best wishes for the Holidays, Eilert eofstead@goodyear.com ------------------ From chemistry-request@server.ccl.net Tue Dec 22 10:31:22 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA08825 for ; Tue, 22 Dec 1998 10:31:22 -0500 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA20110 Tue, 22 Dec 1998 10:27:19 -0500 (EST) Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id KAA12648; Tue, 22 Dec 1998 10:27:18 -0500 (EST) Date: Tue, 22 Dec 1998 10:27:15 -0500 (EST) From: Jan Labanowski To: Ponec Robert EXCHANGE cc: CCL , Jan Labanowski Subject: Re: request for address In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The official page for GAMESS is: http://www.msg.ameslab.gov/GAMESS/GAMESS.html The instructions: "How to get a copy of GAMESS" are available at: http://www.msg.ameslab.gov/GAMESS/dist.menu.html and the information about PC GAMESS is available as link from the page above at http://classic.chem.msu.su/gran/gamess/index.html and the ftp site with PC Gamess is at: ftp://www.msg.ameslab.gov/FTP/PC-GAMESS/ or from the PC GAMESS www page at IOWA: http://www.msg.ameslab.gov/GAMESS/dist.pc.shtml Alex A. Granovsky web page is at http://classic.chem.msu.su/gran/index.html and his e-mail is: gran@classic.chem.msu.su (though he only knows if he read his mail). The archive of GAMESS users discussions is at: http://mineral.umd.edu/gamess-users/archive/date.html On Tue, 22 Dec 1998, Ponec Robert EXCHANGE wrote: > Dear CCL `ers > > I would like to ask for the e-mail address of Alex Granovsky who distributes > PC Gamess. I have been using some address since recentky but this does not > seem to work now and I am not sure whether the address was not changed. > > Many thanks beforehand. > > Robert Ponec > Institute of Chemical Process Fundamentals > Czech Academy of Sciences > Prague 6, Suchdol 2 > 165 02 Czech Republic > fax: 420 2 20920661 > tel:420 2 20390271 > email: rponec@icpf.cas.cz > > > Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | From chemistry-request@server.ccl.net Tue Dec 22 14:31:56 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA09143 for ; Tue, 22 Dec 1998 14:31:56 -0500 Received: from cacr.ioc.ac.ru (cacr.ioc.ac.ru [193.233.3.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA25616 Tue, 22 Dec 1998 14:27:50 -0500 (EST) Received: from cacr.ioc.ac.ru (nmr-v [193.233.3.213]) by cacr.ioc.ac.ru (8.8.8/EM.SRV.10.8) with ESMTP id WAA15482 for ; Tue, 22 Dec 1998 22:27:54 +0300 (MSK) Message-ID: <36808EF1.42747B6C@cacr.ioc.ac.ru> Date: Tue, 22 Dec 1998 22:34:25 -0800 From: val Reply-To: val@cacr.ioc.ac.ru Organization: IOC X-Mailer: Mozilla 4.04 [en] (Win16; I) MIME-Version: 1.0 To: CCL_post Subject: Re: Linux vs Windows 95 vs Windows NT References: Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit > Easy accessibility from other hosts, for example. This makes your work > much more efficient if you can check the results and start a new job, say, > from home on Sunday. > > Regards, > * Przemek Czyryca, pczyryca@smurf.chem.usu.edu * i) Good! The above mentioned things are really true, since every linux machine is rather stable telnet, ftp, www and email server just after the installation without any additional work. ii) Moreover, one can use an automatic process control systems (like NQS, for example) to set up a number of jobs in sequential, parallel or mixed mode (i.e. during weekends, conference travels, vacations, or just on a multi-user quantum chemistry server) and the system will run all of them in intelligent manner taking into account the resources available. iii) Next, in some critical cases, when a task reaches the limit of the hardware, one can unload all the GUI applications and the XWindows itself. In this case the calculation process will use 99% CPU time and 99% of RAM available. The same hardly could be possible for any of w95/wnt machines (look how much memory and CPU time the GUI sometimes requires ;-) All the things pointed out in i) and ii) don't need GUI, so they will work perfectly correct, finely, GUI can be started again after the critical point completion (without having to restart the system). However, it's clear now that Linux-Windows problem does not have an universal solution. So, I would suggest to discuss more detailed questions, rather than L. vs W. in general. best regards, Valentin. ==================================================================== , , , , Valentin P. Ananikov |\\\\ ////| /////| NMR Group | \\\|/// | ///// | ND Zelinsky Institute of Organic Chemistry | |~~~| | |~~~| | Leninsky Prospect 47 | |===| | |===| | Moscow 117913 | | | | | | | Russia | | A | | | Z | | \ | | / | | / e-mail: val@cacr.ioc.ac.ru \|===|/ |===|/ http://nmr.ioc.ac.ru/Staff/AnanikovVP/ '---' '---' Fax +7 (095)1355328 Phone +7 (095)9383536 ==================================================================== From chemistry-request@server.ccl.net Tue Dec 22 15:21:13 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA09239 for ; Tue, 22 Dec 1998 15:21:12 -0500 Received: from salve5.salve.edu (salve5.salve.edu [198.49.179.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA26277 Tue, 22 Dec 1998 15:17:07 -0500 (EST) Received: (from ascanio@localhost) by salve5.salve.edu (AIX4.2/UCB 8.7/8.7) id PAA11360; Tue, 22 Dec 1998 15:09:07 -0500 (EST) Date: Tue, 22 Dec 1998 15:09:07 -0500 (EST) From: Ascanio DiPippo To: Stefan Konietzny cc: CCL Subject: Re: CCL:G:Linux vs Windows 95 vs Windows NT In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I agree with Stephan. I remind my students that I don't know what computer systems, Pythagoras, Newton, Rutherford, Dirac, Einstein ... used I do know that a genius with a brain and pencil can outdo any idiot with a computer and softway whether UNIX or G98W. it doesn't hurt to try it. Like bad programs on TV, you can always interupt its electron supply. Happy Holidays Pacem in terris atque calcio. Fr. Ascanio, C.H.S. On Tue, 22 Dec 1998, Stefan Konietzny wrote: > > Dear Gergo, > > >--- "Windows was designed to keep the idiots away from Unix so we could > >hack in peace. Let's not break that." - Tom Christiansen (Perl Journal) > > > >Kiss Gergo PhD Student Szent-Gyorgyi Albert Orvostudomanyi Egyetem > >Orvosvegytani Intezet Albert Szent-Gyorgyi Medical University Department > >of Medical Chemistry H-6720 Szeged, Dom ter 8. (+36) 62-454-000/2889 > > Do you think that this is funny? I dont think so. People try to discuss > the pros and cons of two operating systems and i think it helps noone to > insult those who like to use Windows or who just want to know if it is > worth to try g98w. > The question is not what you love or hate, or what you think about people > who use one or the other, but which experiences you have made. > I hope the others who discussed this subject seriously agree with me. > > Merry Christmas to everyone, > > Stefan Konietzny. > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: konietz@chemie.uni-kl.de > 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 chemistry-request@server.ccl.net Tue Dec 22 18:58:05 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA09833 for ; Tue, 22 Dec 1998 18:58:05 -0500 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA27894 Tue, 22 Dec 1998 18:53:55 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id SAA03471 for CHEMISTRY@www.ccl.net; Tue, 22 Dec 1998 18:53:56 -0500 (EST) Date: Tue, 22 Dec 1998 18:53:56 -0500 (EST) From: "E. Lewars" Message-Id: <199812222353.SAA03471@alchemy.chem.utoronto.ca> To: CHEMISTRY@www.ccl.net Subject: rate const and activation free energy: true of false? 1998 Dec 22, Tuesday True or false: Two reactions with exactly the same free energies of activation (delta G of activation, not Arrhenius activation energy) _must_ have the same rate constants (at the same temperature). E. Lewars ===========================