From svedung@phc.chalmers.se Mon Aug 3 05:38:44 1998 Received: from idun.phc.chalmers.se (idun.phc.chalmers.se [129.16.97.44]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA14871 Mon, 3 Aug 1998 05:38:43 -0400 (EDT) Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by idun.phc.chalmers.se (8.8.8/8.8.7) with ESMTP id LAA20014 for ; Mon, 3 Aug 1998 11:38:43 +0200 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id LAA16043; Mon, 3 Aug 1998 11:38:43 +0200 Date: Mon, 3 Aug 1998 11:38:42 +0200 (MDT) From: Harald Svedung To: CHEMISTRY@www.ccl.net Subject: Buckingham parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello CCL:ers, I am studying energy transfer from excited CF3I in collisions with bath gases. My question is: Could anyone point me to some good parameters for the interaction between -CH3 and -CH2-, respectively and C, F and I. Preferably for a potential on Buckingham form. (I'm interested in using a 3-body model of propane as a bath gas.) many thanks in advance :-) /Harald Harald Svedung (M.Sc.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From gran@classic.chem.msu.su Mon Aug 3 06:48:22 1998 Received: from classic.chem.msu.su (classic.chem.msu.su [158.250.32.143]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id GAA15179 Mon, 3 Aug 1998 06:48:17 -0400 (EDT) From: gran@classic.chem.msu.su Received: from classic ( [158.250.32.143] ) by classic.chem.msu.su (Hethmon Brothers Smtpd) ; Mon, 3 Aug 1998 14:48:17 MSK-3MSD-4,3,5,0,7200,10,5,0,10800 Message-Id: <199807031448.1720665.7@classic.chem.msu.su> Return-receipt-to: gran@classic.chem.msu.su Date: Mon, 03 Aug 98 14:47:24 +0400 To: CHEMISTRY@www.ccl.net Subject: PC GAMESS version 5.0 X-Mailer: MR/2 Internet Cruiser Edition for OS/2 v1.27c (Unregistered) Dear PC GAMESS users, New PC GAMESS version 5.0 has been released and is currently available from the official GAMESS www and ftp sites. As compared to the previous public PC GAMESS version 4.4, the main features are: PC GAMESS is now based on May 8, 1998 GAMESS sources; faster TDHF, MCQDPT, MP2 energy, and MP2 energy gradient calculations; improved support of SMP (Windows NT specific). For further information, see the URLs http://classic.chem.msu.su/gran/gamess/index.html http://quantum-2.chem.msu.ru/gran/gamess/index.html Yours sincerely, Alex. A. Granovsky, Moscow State University, Laboratory of Chemical Cybernetics From tblee@camd.soongsil.ac.kr Mon Aug 3 06:50:24 1998 Received: from camd.soongsil.ac.kr (camd.soongsil.ac.kr [203.253.24.201]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id GAA15215 Mon, 3 Aug 1998 06:50:22 -0400 (EDT) Received: from camdedu8 (camdedu8.soongsil.ac.kr [203.253.24.213]) by camd.soongsil.ac.kr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id TAA02212 for ; Mon, 3 Aug 1998 19:49:57 +0900 Sender: tblee@camd.soongsil.ac.kr Message-ID: <35C67606.41C6@camd.soongsil.ac.kr> Date: Tue, 04 Aug 1998 12:46:30 +1000 From: Tae Bum Lee Organization: Computer Aided Molecular Design Center X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: DFT source code Content-Type: text/plain; charset=euc-kr Content-Transfer-Encoding: 7bit Dear CCLers, I am loocking for the or ab-initio or DFT(pseudopotential) program source make with C language. If a open source code, algorithm, book, paper or web sites exist(although it is for the very simple molecules like H2), I would like to get the any information for programming the QM code. In expectation of your reply...... -- Tae Bum Lee : Computer Aided Molecular Design Center Tel: 02) 820-0818 Fax : 02) 825-1795 e-mail: tblee@camd.soongsil.ac.kr From a9004590@unet.univie.ac.at Mon Aug 3 09:40:03 1998 Received: from unet.univie.ac.at (unet.univie.ac.at [131.130.230.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA16165 Mon, 3 Aug 1998 09:40:02 -0400 (EDT) Received: (from a9004590@localhost) by unet.univie.ac.at (8.8.7/8.8.7) id PAA157122; Mon, 3 Aug 1998 15:39:58 +0200 Date: Mon, 3 Aug 1998 15:39:58 +0200 (MSZ) From: Alexander Klinsky To: CHEMISTRY@www.ccl.net Subject: What happened to MicroSimulations ! In-Reply-To: <35C67606.41C6@camd.soongsil.ac.kr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleaques ! I have been recently downloading trial versions of AccuModel , PowerFit etc. from Microsimulations. When i looked at the date ( 1996) i was very surprised and contacted the support for any update information. They did not respond. And again the AccuModel software appears to have beend bought by Interactive simulations and selled as chemBuilder 3D 1.0. What happened to Microsimulations abd esp. to their programs because i am very interested in a copy of PowerDock. Kind regards, Alexander Klinsky From elewars@alchemy.chem.utoronto.ca Mon Aug 3 13:32:53 1998 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 NAA17975 Mon, 3 Aug 1998 13:32:52 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id NAA13659 for chemistry@www.ccl.net; Mon, 3 Aug 1998 13:32:52 -0400 (EDT) Date: Mon, 3 Aug 1998 13:32:52 -0400 (EDT) From: "E. Lewars" Message-Id: <199808031732.NAA13659@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: NEGATIVE ACTIVATION E's Monday 1998 August 3 Hello, Sometimes one gets a _negative_ value for an activation E. For example O O \\ \\... C---O C---O | | -----> . . transition state --> CO2 + N2 N===N . . ..... N====N -297.56194 h -297.56281 h activ E = -0.00087 h = -2.28 kJ/mol G2(MP2) energies Sometimes one gets a negative value with and without the ZPE corection. Is there any special theoretical significance to such "impossible" activation E's? Or can one just say that (since not much below zero) they are compatible with a low positive barrier? Thanks E. Lewars ============== From peon@medchem.dfh.dk Mon Aug 3 16:46:59 1998 Received: from medchem.dfh.dk (medchem.dfh.dk [130.225.177.15]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA19033 Mon, 3 Aug 1998 16:46:58 -0400 (EDT) Received: from [130.244.144.212] (dialup144-4-20.swipnet.se [130.244.144.212]) by medchem.dfh.dk (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id WAA22356; Mon, 3 Aug 1998 22:46:24 +0200 Message-Id: In-Reply-To: <199808031732.NAA13659@alchemy.chem.utoronto.ca> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 3 Aug 1998 22:51:25 +0200 To: "E. Lewars" From: Per-Ola Norrby Subject: Re: CCL:NEGATIVE ACTIVATION E's Cc: chemistry@www.ccl.net >Sometimes one gets a _negative_ value for an activation E. For example > > O O > \\ \\... > C---O C---O > | | -----> . . transition state --> CO2 + N2 > N===N . . > ..... > N====N > -297.56194 h > -297.56281 h > > activ E = -0.00087 h = -2.28 kJ/mol G2(MP2) energies > > Sometimes one gets a negative value with and without the ZPE corection. > > > Is there any special theoretical significance to such "impossible" >activation E's? Or can one just say that (since not much below zero) they >are compatible with a low positive barrier? Well, in this case, it just means you use an improper method... The G2 methods are extrapolation methods that depend on the geometry being well represented by a low level method. In this case, you are using HF/6-31G* to locate the TS geometry, I guess this is the source of your problem. If you use a method where you calculate the energy at the same level as your geometry, this type of problem should disappear (there are other possible sources of apparent negative TS energies, like precomplexing, but that should not apply in your case). For some good possible choices for geometry optimization levels, I'd suggest MP2/6-311G**, or B3LYP/6-31G* (depending on your computational resources and/or theological leaning). The G2 methods were developed to calculate VERY accurate heats of formation, but in general, I wouldn't recommend them for TS calculations (just a personal opinion, I'd like to hear if there is a concensus on this). Regards, Per-Ola Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Per-Ola Norrby, peon@medchem.dfh.dk Royal Danish School of Pharmacy, Dept. of Med. Chem. Universitetsparken 2, DK-2100 Copenhagen, Denmark Tel: +45-35376777-506, +45-35370850, fax +45-35372209 From r40757@email.mot.com Mon Aug 3 17:06:57 1998 Received: from spsem02.sps.mot.com (spsem02.sps.mot.com [192.70.231.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id RAA19108 Mon, 3 Aug 1998 17:06:56 -0400 (EDT) Received: from mogate.sps.mot.com by spsem02.sps.mot.com (4.1/SMI-4.1/Email 2.1 10/25/93) id AA23249 for chemistry@www.ccl.net; Mon, 3 Aug 98 14:06:42 MST Received: from motsps (motsps.sps.mot.com) by mogate.sps.mot.com (4.1/SMI-4.1/Email-2.0) id AA26382 for elewars@alchemy.chem.utoronto.ca; Mon, 3 Aug 98 14:06:31 MST Received: from emailsps.sps.mot.com by motsps (SMI-8.6/SMI-4.1/Email-2.1) id OAA05178 for ; Mon, 3 Aug 1998 14:06:00 -0700 Received: from email.mot.com (zkorkin [223.189.20.185]) by sps.mot.com (8.8.6 (PHNE_14041)/8.8.6) with ESMTP id OAA16518; Mon, 3 Aug 1998 14:02:41 -0700 (MST) Sender: korkin@act.sps.mot.com Message-Id: <35C62670.DA0F6544@email.mot.com> Date: Mon, 03 Aug 1998 14:06:56 -0700 From: Anatoli Korkin X-Mailer: Mozilla 4.05 [en] (X11; I; IRIX64 6.4 IP30) Mime-Version: 1.0 To: "E. Lewars" , "chemistry@www.ccl.net" , Rod Bartlett Subject: Re: CCL:NEGATIVE ACTIVATION E's References: <199808031732.NAA13659@alchemy.chem.utoronto.ca> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Negative activition energies you may get in two cases (may be someone knows more): 1) There is an intermediate complex between reagents and a TS. In this case everything is "normal". Some SN2 gas phase reactions have "negative" activitations energies. This led first to a suspecion among experimentalists, who studied these reactions in solutions, that theory was wrong, but later this result has been confirmed for gas phase reactions. 2) For very low barriers you may get negative activation energies, if you do (higher level) single point calculations using geometries optimized at another (lower correlation) approach. If you optimize a TS and reagents at the same level and there is no an intemediate mimimum on a reaction pathway you should not get your electronic energy for TS lower than that one for reagents. Of course, zero point energy correction may change the sign of the barrier, if it is very small (e.g. 1 kcal/mol or lower). Anyway at such low barriers a conventional transition state theory is hardly applicable, and a dynamical treatment is required. Regards, Anatoli P.S. We have a paper on CN2O2 species including the complex below. An activation energy we got at CCSD(T)/TZP//MBPT(3)/6-31G* was 0.5 kcal/mol before and -0.3 kcal/mol after ZPE correction. E. Lewars wrote: > > Monday 1998 August 3 > > Hello, > > Sometimes one gets a _negative_ value for an activation E. For example > > O O > \\ \\... > C---O C---O > | | -----> . . transition state --> CO2 + N2 > N===N . . > ..... > N====N > -297.56194 h > -297.56281 h > > activ E = -0.00087 h = -2.28 kJ/mol G2(MP2) energies > > Sometimes one gets a negative value with and without the ZPE corection. > > Is there any special theoretical significance to such "impossible" > activation E's? Or can one just say that (since not much below zero) they > are compatible with a low positive barrier? > > Thanks > > E. Lewars > ============== > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: elewars@alchemy.chem.utoronto.ca > -- Original Sender From: Address: elewars@alchemy.chem.utoronto.ca > 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 -- ****************************************************************** Anatoli A. Korkin, Ph.D Predictive Engineering Lab Computational Chemist Semiconductor Products Sector Motorola Inc., MD M360 Tel: (602) 655-3171 2200 W. Broadway Road Fax: (602) 655-5013 Mesa AZ 85202 E.mail: r40757@email.mot.com ******************************************************************* From ep7@dent.okayama-u.ac.jp Mon Aug 3 20:10:22 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA19980 Mon, 3 Aug 1998 20:10:18 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id JAA22328 for ; Tue, 4 Aug 1998 09:11:34 +0900 (JST) Message-Id: <199808040011.JAA22328@deews1.dent.okayama-u.ac.jp> Date: Tue, 4 Aug 1998 09:29:08 +0900 To: CHEMISTRY@www.ccl.net Subject: CHELP,CHELPG,MERZ-MOLLMAN MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: What is the aim of CHELP,CHELPG and MERZ-KOLLMAN, etc. ? (1) The determination of atomic charge for molecules itself ? (2) the determination of charge for the electrostatic interaction beteen molecules ? (3) others. Thank you. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-235-6714 e-mail: ep7@dent.okayama-u.ac.jp