From jan.hrusak@jh-inst.cas.cz Tue Jun 24 03:45:05 1997 Received: from fikus.jh-inst.cas.cz for jan.hrusak@jh-inst.cas.cz by www.ccl.net (8.8.3/950822.1) id DAA05822; Tue, 24 Jun 1997 03:06:23 -0400 (EDT) Received: from tracy.jh-inst.cas.cz (tracy.jh-inst.cas.cz [147.231.29.251]) by fikus.jh-inst.cas.cz (8.7.6/8.7.3) with ESMTP id JAA14225 for ; Tue, 24 Jun 1997 09:06:22 +0200 Received: from TRACY/SpoolDir by tracy.jh-inst.cas.cz (Mercury 1.31); 24 Jun 97 09:06:24 +0200 Received: from SpoolDir by TRACY (Mercury 1.31); 24 Jun 97 09:06:12 +0200 Received: from pc8242.jh-inst.cas.cz by tracy.jh-inst.cas.cz (Mercury 1.31); 24 Jun 97 09:06:02 +0200 Received: by pc8242.jh-inst.cas.cz with Microsoft Mail id <01BC807D.C7115340@pc8242.jh-inst.cas.cz>; Tue, 24 Jun 1997 09:05:35 +-200 Message-ID: <01BC807D.C7115340@pc8242.jh-inst.cas.cz> From: Jan Hrusak To: "'CHEMISTRY@www.ccl.net'" Subject: Help with GAUSSIAN needed Date: Tue, 24 Jun 1997 09:05:33 +-200 Return-Receipt-To: MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hi netters, during the MP2 frequency calculation with the GAUSSIAN program I met the following message. ANorm= .1103152993D+01 E2= -.5957255286D+00 EUMP2= -.15668679072567D+03 PickT4: no shell combinations can fit! NKLS2p= 18 NKLS2= 18 MaxCom= 11 Error termination via Lnk1e in /usr/local/g94/l1111.exe. Job cpu time: 0 days 8 hours 18 minutes 1.8 seconds. What does it mean and how to come around ? The geometry optimization at the same level worked till the end. Jan From Craig.Wilson@bristol.ac.uk Tue Jun 24 06:45:08 1997 Received: from minerva.chm.bris.ac.uk for Craig.Wilson@bristol.ac.uk by www.ccl.net (8.8.3/950822.1) id GAA06378; Tue, 24 Jun 1997 06:10:07 -0400 (EDT) Received: from dora.chm.bris.ac.uk (dora.chm.bris.ac.uk [137.222.40.138]) by minerva.chm.bris.ac.uk (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id LAA12306; Tue, 24 Jun 1997 11:09:45 +0100 From: "Dr. Craig Wilson" Sender: chcw@bristol.ac.uk Reply-To: Craig.Wilson@bristol.ac.uk To: Jan Hrusak cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:G:Help with GAUSSIAN needed In-Reply-To: <01BC807D.C7115340@pc8242.jh-inst.cas.cz> Message-ID: Date: Tue, 24 Jun 1997 11:09:39 +0100 (British Summer Time) Priority: NORMAL X-Mailer: Simeon for Win32 Version 4.1 Build (3) X-Authentication: none MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII On Tue, 24 Jun 1997 09:05:33 +-200 Jan Hrusak wrote: > Hi netters, > > during the MP2 frequency calculation with the GAUSSIAN program I met the following message. > > ANorm= .1103152993D+01 > E2= -.5957255286D+00 EUMP2= -.15668679072567D+03 > PickT4: no shell combinations can fit! > NKLS2p= 18 NKLS2= 18 MaxCom= 11 > Error termination via Lnk1e in /usr/local/g94/l1111.exe. > Job cpu time: 0 days 8 hours 18 minutes 1.8 seconds. > > What does it mean and how to come around ? > The geometry optimization at the same level worked till the end. > > Jan I have come across this problem myself, and I have also seen it posted to the list at least twice. On both occasions I have supplied an answer, and pointed out that I got that answer from help@gaussian.com. Try both slightly increasing, and slightly decreasing the amount of memory the job uses. One of those should work. Craig Wilson ------------------------------------------------------------------------ | Dr. Craig Wilson | Craig.Wilson@bristol.ac.uk | | School of Chemistry, | | | University of Bristol, BRISTOL, | Tel: [+44] (0)117 928 9000 x 4711 | | BS8 1TS, UK | Fax: [+44] (0)117 925 1295 | ------------------------------------------------------------------------ From val@nmr1.ioc.ac.ru Tue Jun 24 08:45:08 1997 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id IAA07133; Tue, 24 Jun 1997 08:10:08 -0400 (EDT) Received: from [193.233.3.213] (nmr-v.ioc.ac.ru [193.233.3.213]) by nmr1.ioc.ac.ru (8.6.12/8.6.9) with SMTP id PAA02793 for ; Tue, 24 Jun 1997 15:10:26 +0300 Date: Tue, 24 Jun 97 04:14:23 +0300 From: "Ananikov V.P." Message-Id: <30564.val@nmr1.ioc.ac.ru> X-Minuet-Version: Minuet1.0_Beta_17A Reply-To: X-POPMail-Charset: IBM 8-Bit To: chemistry@www.ccl.net Subject: TM oxidative addition/reductive elimination to the C-C bond Dear All, I would like to know if anyone have an experience in reaction pathway calculations of Transition Metals insertion(oxidative addition) to the C-C bond and corresponding reverse process(reductive elimination) as well. There are many examples of TM addition to H-H, C-H, Si-H bonds, but only a few references concerning C-C bond breaking/forming by TM complexes. Does ECP provide sufficient accuracy level for these calculations? How important are electron correlation and relativistic effects on third row elements? In case of insertion to the X-H bond the reactions were found to proceed through three-centered transition state, i.e.: X - H \ / TM Is it correct to guess the same transition state structure for insertion to the C-C bond? your suggestions/references are welcome! I will summarize. thank you. sincerely yours, Valentin. Valentin P. Ananikov NMR Laboratory N.D. Zelinsky Institute of Organic Chemistry Leninsky Prospect 47 Moscow 117913 Russia e-mail: val@nmr1.ioc.ac.ru Fax (095) 135 5328 Phone (095) 135 9094, (095) 938 3536 From s0rama02@homer.louisville.edu Tue Jun 24 09:45:08 1997 Received: from homer.louisville.edu for s0rama02@homer.louisville.edu by www.ccl.net (8.8.3/950822.1) id JAA07828; Tue, 24 Jun 1997 09:11:24 -0400 (EDT) Received: from localhost (s0rama02@localhost) by homer.louisville.edu (8.8.4/8.7.3) with SMTP id JAA15133 for ; Tue, 24 Jun 1997 09:11:26 -0400 (EDT) Date: Tue, 24 Jun 1997 09:11:26 -0400 (EDT) From: Sriram Ramani To: CHEMISTRY@www.ccl.net Subject: Forcefield query . Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, I am trying to model adsorption of gases on oxides, namely Al2O3, MnO2 and La2O3, using the MSI/InsightII program & Sorption module. When I try to assign charges and potentials to the unitcell of the oxides (constructed from the Solids Builder asymmetric unit), I encounter problems, because no suitable forcefields are available. An MSI support person suggested that I use ESFF for oxides, but it did not work either. A literature search for oxide forcefields turned up nothing. Could anyone with experience in oxide forcefield modeling and/or MSI modules offer some suggestions? Any pointers (adsorption set-up or forcefield selection) would be greatly appreciated. Thanks. Sincerely, Sriram ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ SRIRAM RAMANI Chemical Engineering Department TEL: (502)852-1557 (W);(502)636-5293 (H) University of Louisville WWW: http://www.louisville.edu/~s0rama02 Louisville, KY 40292 FAX: (502)852-6355 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ From CAVALLO@CHEMNA.DICHI.UNINA.IT Tue Jun 24 11:45:10 1997 Received: from CHEMNA.DICHI.UNINA.IT for CAVALLO@CHEMNA.DICHI.UNINA.IT by www.ccl.net (8.8.3/950822.1) id LAA09998; Tue, 24 Jun 1997 11:37:11 -0400 (EDT) From: Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT (PMDF V5.0-6 #15194) id <01IKGGQ0F01C0003WB@CHEMNA.DICHI.UNINA.IT> for CHEMISTRY@www.ccl.net; Tue, 24 Jun 1997 16:21:47 +0100 (CET) Date: Tue, 24 Jun 1997 16:21:20 +0100 (CET) Subject: MD in vacuo vs. explicit solvent To: CHEMISTRY@www.ccl.net Message-id: <01IKGGS6VXKK0003WB@CHEMNA.DICHI.UNINA.IT> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, I would like to receive informations on comparisons of MD simulations in vacuo with simulations done by using explicit solvents. In particular, how compare in vacuo simulations with those performed in CHCl3 ? Any reference is appreciated. Thanks, Luigi -------------------------------------------------------------------------------- | Dr. Luigi Cavallo | | Department Of Chemistry Fax : ++39-81-5527771 | | University Of Naples Ph : ++39-81-5476535 | | Via Mezzocannone 4 Email : cavallo@chemna.dichi.unina.it | | I-80134 Naples, ITALY | -------------------------------------------------------------------------------- From josema@mozart.us.es Tue Jun 24 15:45:10 1997 Received: from mozart.us.es for josema@mozart.us.es by www.ccl.net (8.8.3/950822.1) id PAA11631; Tue, 24 Jun 1997 15:14:55 -0400 (EDT) Message-Id: <199706241914.PAA11631@www.ccl.net> Received: by mozart.us.es (1.38.193.4/16.2) id AA15453; Tue, 24 Jun 1997 21:14:58 +0100 From: Jose Manuel Martinez Fernandez Subject: FT of VACF To: CHEMISTRY@www.ccl.net Date: Tue, 24 Jun 1997 21:14:57 +0100 (WETDST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear Netters, I would appreciate any references to MD simulations of TIP4P water model where the Fourier Transform of the center of mass velocity autocorrelation function is performed. Thanks in advance, Jose Manuel -------------------------------------------------------- | Jose Manuel Martinez Fernandez, Ph.D. Student | | Dept. de Quimica Fisica, Universidad of Sevilla | | Facultad de Quimica, SEVILLA 41012, SPAIN | | e-mail: jmmartin@cica.es | | josema@mozart.us.es | -------------------------------------------------------- From koike@hrlgw92.hrl.hitachi.co.jp Tue Jun 24 20:45:12 1997 Received: from hitiij.hitachi.co.jp for koike@hrlgw92.hrl.hitachi.co.jp by www.ccl.net (8.8.3/950822.1) id TAA12777; Tue, 24 Jun 1997 19:58:38 -0400 (EDT) Received: from hrlgw92.hrl.hitachi.co.jp by hitiij.hitachi.co.jp (8.8.5+2.7Wbeta5/3.5W-hitiij) id IAA17022; Wed, 25 Jun 1997 08:56:43 +0900 (JST) Received: from [133.144.132.230] ([133.144.132.230]) by hrlgw92.hrl.hitachi.co.jp (8.7.6/3.4Wbeta6-HRL) with SMTP id IAA23428 for ; Wed, 25 Jun 1997 08:57:41 +0900 (JST) Message-Id: <199706242357.IAA23428@hrlgw92.hrl.hitachi.co.jp> Date: Wed, 25 Jun 1997 09:00:05 +0900 To: CHEMISTRY@www.ccl.net From: koike@hrlgw92.hrl.hitachi.co.jp (Asako Koike) Subject: NEWBAND1 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8-J13) Dear all, I would like to know about 'NEWBAND1' developed by Hoffmann group, which does tight binding caluculations at the extended Huckel level. Is it possible for me to get this program ? Thanks in advance to all responders. A. Koike #################################################################### Hitachi, Ltd. Hitachi Research Laboratory 7-1-1, Omika-cho, Hitachi-shi, Ibaraki, 319-12, Japan Tel : +81 294 52 5111 Fax : +81 294 52 7610 E-mail : koike＠hrl.hitachi.co.jp #################################################################### From smori@utsc3.chem.s.u-tokyo.ac.jp Tue Jun 24 20:51:56 1997 Received: from utsc3.chem.s.u-tokyo.ac.jp for smori@utsc3.chem.s.u-tokyo.ac.jp by www.ccl.net (8.8.3/950822.1) id TAA12769; Tue, 24 Jun 1997 19:54:14 -0400 (EDT) Received: from [133.11.38.6] (smori2.chem.s.u-tokyo.ac.jp [133.11.38.6]) by utsc3.chem.s.u-tokyo.ac.jp (8.8.4+2.7Wbeta4/3.4W2) with SMTP id IAA03808; Wed, 25 Jun 1997 08:53:42 +0900 (JST) Date: Wed, 25 Jun 1997 08:53:42 +0900 (JST) Message-Id: <199706242353.IAA03808@utsc3.chem.s.u-tokyo.ac.jp> X-Mailer: Macintosh Eudora Pro Version 2.1.4-Jr2 Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" To: chemistry@www.ccl.net From: smori@utsc3.chem.s.u-tokyo.ac.jp (Seiji Mori) Subject: Re: CCL:TM oxidative addition/reductive elimination to the C-C bond Cc: Dear Dr. Ananikov: I have experiences of C-C bond forming process you said as to organocopper case . In the reductive elimination from Me3Cu(Me2O) and Me3Cu(H2O), Dorigo and Schleyer (Angew. Chem. Int. Ed. Engl. 1995, 34, 476) and Snyder (J. Am. Chem. Soc. 1995, 117, 11025) show three-centered transition state using all-electron basis set and ECP, respectively. Snyder's ECP results are good agreement with Dorigo's AE results. We (Nakamura, Mori, Nakamura, Morokuma, JACS, 1997, 119, 4887 and Nakamura, Mori, Morokuma, JACS, 1997, 119, 4900) also have shown that in the case of organocopper reaction with acetylene and acrolein. In the acetylene addition, the geometry using relavistic ECP using Dolg et al. are found to be essentially the same as that using AE. (As to second and third-row TM, relavistic effects are not small. See. Pyykko, Chem. Rev. 1988, 88, 563.) In the paper on the conjugate addition to acrolein, we showed TSs in the oxidative addition and reductive elimination. The oxidative addition TS can be viewed as three-centered. Reductive elimination TS can be viewed as not only three-centered but also four-centered. I hope my comment is your help. Sincerely yours, Seiji Mori At 4:14 AM 97.6.24, Ananikov V.P. wrote: > Dear All, > > I would like to know if anyone have an experience in reaction > pathway calculations of Transition Metals insertion(oxidative addition) > to the C-C bond and corresponding reverse process(reductive elimination) > as well. There are many examples of TM addition to H-H, C-H, Si-H bonds, > but only a few references concerning C-C bond breaking/forming by TM > complexes. > > Does ECP provide sufficient accuracy level for these calculations? > How important are electron correlation and relativistic effects on third > row elements? > > In case of insertion to the X-H bond the reactions were found to proceed > through three-centered transition state, i.e.: > > X - H > \ / > TM > > Is it correct to guess the same transition state structure for insertion > to the C-C bond? > ################################################### ~ Seiji Mori.(M.Sc.) ~ ~ Graduate student ~ Lab. of Physical Organic Chemistry, Department of Chemistry ~ The University of Tokyo ~ Hongo 7-3-1, Bunkyo-ku, Tokyo 113, JAPAN. ~ email:smori@utsc3.chem.s.u-tokyo.ac.jp ~ TELE FAX：　　+81-3-3812-8099 : -) --- ‾ http://www.chem.s.u-tokyo.ac.jp/Students/smori.html #################################################### From Y0H8797@VMS1.TAMU.EDU Tue Jun 24 22:45:17 1997 Received: from VMS1.TAMU.EDU for Y0H8797@VMS1.TAMU.EDU by www.ccl.net (8.8.3/950822.1) id WAA13050; Tue, 24 Jun 1997 22:22:23 -0400 (EDT) Date: Tue, 24 Jun 1997 21:22:25 -0500 From: YONG HUANG To: CHEMISTRY@www.ccl.net Message-Id: <970624212225.2034af4e@ACS.TAMU.EDU> Subject: Definition of "thermochemical" Can anybody explain what is "thermochemical"? What is the difference of it from "thermodynamic"? Anywhere I can find official definitions? What is thermochemical kinetics as in Prof. S. Benson's book "Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters"? Thank you very much. Yong