From darren@power.curtin.edu.au Thu May 29 03:45:25 1997 Received: from power.curtin.edu.au for darren@power.curtin.edu.au by www.ccl.net (8.8.3/950822.1) id DAA24346; Thu, 29 May 1997 03:36:23 -0400 (EDT) Received: from barite.curtin.edu.au by power.curtin.edu.au via ESMTP (950413.SGI.8.6.12/940406.SGI.AUTO) for <@power.curtin.edu.au:chemistry@www.ccl.net> id PAA26713; Thu, 29 May 1997 15:35:43 +0800 Received: (from darren@localhost) by barite.curtin.edu.au (950413.SGI.8.6.12/950213.SGI.AUTOCF) id PAA16596 for chemistry@www.ccl.net; Thu, 29 May 1997 15:35:41 +0800 From: "Darren Chiari" Message-Id: <9705291535.ZM16594@barite.curtin.edu.au> Date: Thu, 29 May 1997 15:35:41 +0000 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Spin Contamination Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii I am running qm calculations on hydrocarbon radicals using SPARTAN. Many of my jobs are returning values of up to 1.4, hence spin contamination. Can anyone point me to a good reference which explains what spin contamination is and possible ways to reduce it. Thanks Darren. From hxt10@po.cwru.edu Thu May 29 07:45:27 1997 Received: from babar.INS.CWRU.Edu for hxt10@po.cwru.edu by www.ccl.net (8.8.3/950822.1) id HAA25322; Thu, 29 May 1997 07:30:24 -0400 (EDT) Received: from Silver.cwru.edu (dialin092.REMOTE.CWRU.Edu [129.22.220.92]) by babar.INS.CWRU.Edu with ESMTP (8.7.6+cwru/CWRU-3.0) id HAA23695; Thu, 29 May 1997 07:30:03 -0400 (EDT) (from hxt10@po.cwru.edu) Message-Id: <199705291130.HAA23695@babar.INS.CWRU.Edu> From: "Hui-Hsu (Gavin) Tsai" To: "Darren Chiari" Cc: Subject: Re: CCL:Spin Contamination Date: Thu, 29 May 1997 07:31:14 -0500 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi, Darren: Please try to mix the HOMO and LUMO to reduce it. Hui-Hsu (Gavin) Tsai ---------- > From: Darren Chiari > To: chemistry@www.ccl.net > Subject: CCL:Spin Contamination > Date: Thursday, May 29, 1997 10:35 AM > > I am running qm calculations on hydrocarbon radicals using SPARTAN. > > Many of my jobs are returning values of up to 1.4, hence spin > contamination. > > Can anyone point me to a good reference which explains what spin contamination > is and possible ways to reduce it. > > Thanks Darren. > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: darren@power.curtin.edu.au > -- Original Sender From: Address: darren@barite.curtin.edu.au > 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 elewars@alchemy.chem.utoronto.ca Thu May 29 12:45:31 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id MAA26729; Thu, 29 May 1997 12:35:37 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id MAA18570 for chemistry@www.ccl.net; Thu, 29 May 1997 12:35:37 -0400 (EDT) Date: Thu, 29 May 1997 12:35:37 -0400 (EDT) From: "E. Lewars" Message-Id: <199705291635.MAA18570@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: Ph-C:::C-Ph, A REF 1997 May 28 Hello, Jorge Seminario asked about the rotational barrier in Ph-C:::C-Ph (diphenyl- ethyne, diphenylacetylene), in connection with some odd results. This may be relevant: "Direct correlation" frozen-core MP2/6-311G** calcs on PhCCPh: S. Saebo et al, THEOCHEM, 59, 361 (1989). 312 basis functions and 40 million doubly-substituted determinants (summary: I. N. Levine, Quantum Chemistry, 4th ed, Prentice Hall, 1991, p 515). Predicted: coplanar rings with rot. barrier 0.64 kcal/mol; cf. exp: coplanar, barrier 0.57 kcal/mol. E. Lewars From Britta.Goeoetz@Uni-Koeln.DE Thu May 29 12:54:30 1997 Received: from rs1.rrz.Uni-Koeln.DE for Britta.Goeoetz@Uni-Koeln.DE by www.ccl.net (8.8.3/950822.1) id LAA26531; Thu, 29 May 1997 11:59:10 -0400 (EDT) Received: (from acp15@localhost) by rs1.rrz.Uni-Koeln.DE (8.8.5/8.8.5) id RAA52490; Thu, 29 May 1997 17:58:36 +0200 Date: Thu, 29 May 1997 17:58:36 +0200 (MST) From: Britta Goeoetz To: "Hr. Dr. S. Shapiro" cc: chemistry@www.ccl.net Subject: Re: CCL:first of the 2 unrelated questions In-Reply-To: <1.5.4.32.19970522080328.006652d0@highdent.zzmk.unizh.ch> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dr. Shapiro, MOPAC always has such problems with linear sequences. It may result from its treating z-matrices. I think the program devides by zero somewhere, but I do not know exactly. I used following z-matrix for phenylacetylene using dummy atoms to define the linear group. C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 C 1.5 1 0.000000 0 0.000000 0 1 0 0 C 1.4 1 120.0 1 0.000000 0 2 1 0 C 1.4 1 120.0 1 180.0 1 3 2 1 C 1.4 1 120.0 1 0.0 1 4 3 2 C 1.4 1 120.0 1 0.0 1 2 3 4 C 1.5 1 120.0 1 0.0 1 6 2 3 X 2.0 1 90.0 1 0.0 1 1 2 3 X 1.2 1 90.0 1 180.0 1 8 1 2 C 1.2 1 90.0 1 0.0 1 1 8 9 H 1.1 1 90.0 1 180.0 1 10 9 8 H 1.1 1 120.0 1 0.0 1 3 2 1 H 1.1 1 120.0 1 180.0 1 4 3 2 H 1.1 1 120.0 1 180.0 1 5 4 3 H 1.1 1 120.0 1 0.0 1 6 2 1 H 1.1 1 120.0 1 180.0 1 7 6 2 Yours Britta Goeoetz P.S.: In computing p-tolylacetylene where is your CH3-group? _________________________________________________________________________ Britta Goeoetz Physikalische Chemie II University of Cologne e-mail: Britta.Goeoetz@uni-koeln.de phone: 0221-4702494 From shenkin@still3.chem.columbia.edu Thu May 29 13:45:32 1997 Received: from mailrelay1.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.8.3/950822.1) id NAA27025; Thu, 29 May 1997 13:17:01 -0400 (EDT) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailrelay1.cc.columbia.edu (8.8.5/8.8.5) with SMTP id NAA02956; Thu, 29 May 1997 13:16:55 -0400 (EDT) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) id NAA29274; Thu, 29 May 1997 13:16:54 -0400 From: "Peter Shenkin" Message-Id: <9705291316.ZM29272@still3.chem.columbia.edu> Date: Thu, 29 May 1997 13:16:54 -0400 In-Reply-To: Jorge Seminario "CCL:rotational barrier: experiment and theory" (May 29, 3:16am) References: <199705290316.DAA12324@cosmos.psc.sc.edu> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: Jorge Seminario , CHEMISTRY@www.ccl.net Subject: Re: CCL:rotational barrier: experiment and theory Cc: jorge@cosmos.psc.sc.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On May 29, 3:16am, Jorge Seminario wrote: > Subject: CCL:rotational barrier: experiment and theory > Hello dear members: > > I wonder if you could help me to clear up some problems to interpret my > colleagues' experiment by using our computational tools. The molecule > consists in two benzene rings connected by two carbon atoms. > The experiment on Ph-C-C-Ph (where the central C-C bond is triple and > the adjacents are single) indicates that a sudden rotation of one of > the benzene rings with respect to the other is initiated when the > temperature reaches 30 K. What is meant by "sudden"? All your other arguments seem to argue for an activated process, which would imply Arrhenius-type behavior; this is not usually called "sudden", though in colloquial sense I suppose it is. > ... The calculations > yield a barrier of about 0.5 kcal/mol for the rotation of the benzene > rings. The argument against this theoretical barrier is that > at 30K, the kT (or RT) available for this mode is only 0.06 kcal/mol and > therefore, the rotation of the phenyl groups is not possible because the > barrier is almost ten times bigger than the available energy. Sorry, but this argument isn't right. RT= ca. 2.5 kJ at 300K, yet most chemical reactions of everyday interest have activation energies many times greater than this. For instance, we're told in school that "typical" room-temperature reactions double in rate when the temperature is raised by 10 K. A typical exam question is to compute the activation energy of such a reaction. The answer is about 53 kJ/mol, or more than 20 RT. The action proceeds because the "pre-exponential factor" is enormously high at room temperature. We now turn to the back of the proverbial envelope. Using Eyring formalism to estimate the pre-exponential factor, kT/h_bar is equal to about 4x10^13/s at 300 K; at 30 K, we get 4x10^12/s, which is still huge. The Boltzmann factor comes out to about 2x10^-4 for your reaction at 30 K, but multiplying this by the corresponding pre-exponential factor gives a rate constant of about 8x10^8/sec, which is pretty darn fast. -P. -- **** "Deep Blue can't triumph in the game of life" (NY Times, 5/13/97) **** * Peter S. Shenkin; Chemistry, Columbia U.; 3000 Broadway, Mail Code 3153 * ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** *MacroModel WWW page: http://www.columbia.edu/cu/chemistry/mmod/mmod.html * From RHERRMAN@nucleus.org.chemie.tu-muenchen.de Thu May 29 14:45:31 1997 Received: from sunsrv5.lrz-muenchen.de for RHERRMAN@nucleus.org.chemie.tu-muenchen.de by www.ccl.net (8.8.3/950822.1) id NAA27433; Thu, 29 May 1997 13:57:16 -0400 (EDT) Received: from nucleus.org.chemie.tu-muenchen.de by sunsrv5.lrz-muenchen.de; Thu, 29 May 97 19:57:16 +0200 Received: from NUCLEUS/TEMPQ by nucleus.org.chemie.tu-muenchen.de (Mercury 1.1); Thu, 29 May 97 19:57:13 GMT From: "Dr. Rudolf Herrmann" To: "Hr. Dr. S. Shapiro" Date: Thu, 29 May 1997 19:56:55 GMT Subject: Re: CCL:2 unrelated questions CC: CHEMISTRY@www.ccl.net Return-receipt-to: "Dr. Rudolf Herrmann" Priority: normal X-mailer: Pegasus Mail v3.40 Message-Id: <338dc37c4aef002@sunsrv5.lrz-muenchen.de> On 22 May 97 at 10:03, Hr. Dr. S. Shapiro wrote: > > Question 1: In order to obtain Mulliken partial atomic charges for some > work in which we are engaged, I prepared a Z-matrix for the molecule > p-tolylacetylene ("tolac.mop"), as follows: > > > am1 nointer > p-tolylacetylene > > C 0.000000 0 0.000000 0 0.000000 0 0 0 0 > C 1.401729 0 0.000000 0 0.000000 0 1 0 0 > C 1.399999 0 120.081459 0 0.000000 0 2 1 0 > C 1.399809 0 120.056900 0 0.000000 0 3 2 1 > C 1.399806 0 119.942001 0 0.000000 0 4 3 2 > C 1.400006 0 120.056679 0 0.000000 0 5 4 3 > C 1.312333 0 120.109207 0 180.000000 0 1 2 3 > C 1.200200 0 179.891647 0 180.000000 0 7 1 2 > H 1.103619 0 119.699532 0 180.000000 0 2 3 1 > H 1.103127 0 119.972672 0 180.000000 0 3 2 1 > H 1.103111 0 120.028992 0 180.000000 0 4 3 2 > H 1.103127 0 119.970596 0 180.000000 0 5 4 3 > H 1.103619 0 119.699341 0 180.000000 0 6 5 4 > H 1.059943 0 180.000000 0 180.000000 0 8 7 1 > > > When I tried running it in MOPAC 6.0, I got the following output: > > > CALCULATION ABANDONED AT THIS POINT > > > THREE ATOMS BEING USED TO DEFINE THE > COORDINATES OF A FOURTH ATOM, WHOSE BOND-ANGLE IS > NOT ZERO OR 180 DEGREEES, ARE IN AN ALMOST STRAIGHT > LINE. THERE IS A HIGH PROBABILITY THAT THE > COORDINATES OF THE ATOM WILL BE INCORRECT. > > > THE FAULTY ATOM IS ATOM NUMBER 14 > > : > : > > [some stuff omitted] > Dear Dr. Shapiro, your input matrix contains a mistake. Your first hydrogen atom (atom nr. 9) is connected to carbon atom nr. 2 and has a bonding angle to carbon atom nr. 3. Next, you should specify a torsional angle (i.e. 2 3 4), but instead of this, you gave another bond angle (2 3 1). Correct this fault, and MOPAC should do the job. Yours sincerely, R.Herrmann. Dr. Rudolf Herrmann Institut fuer Organische Chemie und Biochemie der Technischen Universitaet Muenchen Lichtenbergstr. 4 D-85747 Garching Tel. + 49 - 89 - 28913325 Fax + 49 - 89 - 28912727 From RHERRMAN@nucleus.org.chemie.tu-muenchen.de Thu May 29 15:45:37 1997 Received: from sunsrv5.lrz-muenchen.de for RHERRMAN@nucleus.org.chemie.tu-muenchen.de by www.ccl.net (8.8.3/950822.1) id PAA00042; Thu, 29 May 1997 15:14:22 -0400 (EDT) Received: from nucleus.org.chemie.tu-muenchen.de by sunsrv5.lrz-muenchen.de; Thu, 29 May 97 21:14:23 +0200 Received: from NUCLEUS/TEMPQ by nucleus.org.chemie.tu-muenchen.de (Mercury 1.1); Thu, 29 May 97 21:14:20 GMT From: "Dr. Rudolf Herrmann" To: "Hr. Dr. S. Shapiro" Date: Thu, 29 May 1997 21:14:03 GMT Subject: Re: CCL:2 unrelated questions;correction CC: CHEMISTRY@www.ccl.net Return-receipt-to: "Dr. Rudolf Herrmann" Priority: normal X-mailer: Pegasus Mail v3.40 Message-Id: <338dd5905415002@sunsrv5.lrz-muenchen.de> Dear Dr. Shapiro, in the message I sent you some minutes before, I was too rapid in scanning your input matrix. Atom nr. 9 is not a mistake. But as atoms 14 - 8 -7 -1 lie almost on a straight line, you should not use this set to define atom nr. 14. I rapidly designed a phenylacetylene from the scratch using HYPERCHEMs model builder and this is the z-matrix I got which MOPAC should also accept: C 00000.0000 0 00000.0000 0 00000.0000 0 0 0 0 C 00001.4066 1 00000.0000 0 00000.0000 0 1 0 0 C 00001.4054 1 00120.0704 1 00000.0000 0 2 1 0 C 00001.4049 1 00120.0669 1 00000.0000 1 3 2 1 C 00001.4049 1 00119.9254 1 00000.0000 1 4 3 2 C 00001.4051 1 00120.0482 1 00000.0000 1 5 4 3 C 00001.4263 1 00120.3081 1 00179.9997 1 1 2 3 C 00001.2042 1 00179.7105 1 00000.0313 1 7 1 6 H 00001.0515 1 00120.3258 1 00179.9993 1 2 1 6 H 00001.0511 1 00119.9968 1 00180.0016 1 3 2 1 H 00001.0509 1 00120.0457 1 00180.0012 1 4 3 2 H 00001.0510 1 00119.9880 1 00180.0009 1 5 4 3 H 00001.0515 1 00119.6299 1 00180.0000 1 6 5 4 H 00001.0120 1 00179.9096 1 00359.8138 1 8 7 6 Sorry for my mistake. Hope this helps. Yours sincerely, R.Herrmann. Dr. Rudolf Herrmann Institut fuer Organische Chemie und Biochemie der Technischen Universitaet Muenchen Lichtenbergstr. 4 D-85747 Garching Tel. + 49 - 89 - 28913325 Fax + 49 - 89 - 28912727 From Johannes.Weber@Uni-Koeln.DE Thu May 29 15:47:44 1997 Received: from rs1.rrz.Uni-Koeln.DE for Johannes.Weber@Uni-Koeln.DE by www.ccl.net (8.8.3/950822.1) id OAA29940; Thu, 29 May 1997 14:52:03 -0400 (EDT) Received: (from acp64@localhost) by rs1.rrz.Uni-Koeln.DE (8.8.5/8.8.5) id UAA33906; Thu, 29 May 1997 20:52:02 +0200 Date: Thu, 29 May 1997 20:52:01 +0200 (MST) From: Johannes Weber To: Roberto Bianco cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:MCSCF / selection of configurations In-Reply-To: <9705271714.AA04277@lord.Colorado.EDU> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Roberto! On Tue, 27 May 1997, Roberto Bianco wrote: > > I would like to do a state-averaged MCSCF calculation for the first few > electronic states of a relatively large system. > > Are there references about the possible strategies one could use to > select the relevant configurations for my particular case ? You didn't mention what kind of MCSCF calculation you want do and you didn't specify the molecule either, so my answer can't be very specific. In my opinion it seems to be quite difficult to treat 'a relative large system' with MCSCF at all (just depends on the word 'relative'). For a detailed overview of MCSCF methods you might look at R. Shepard, Adv. Chem. Phys. _69_, 63 (1987). In the CASSCF method (mostly used) you choose active molecular orbitals (MO's) instead of configurations. If you want an overview to CASSCF and some examples for choosing the active space (dealing with rather small molecules) look at B.O. Roos in 'Lecture Notes in Quantum Chemistry', Springer, Berlin (1992). (There must be a review about CASSCF somewhere in a journal.) A more general but very instructing source for choosing configurations within the CI method (similar criteria as in MCSCF) is I. Shavitt in Schaefer III, 'Modern Theoretical Chemistry', Vol.3, Chap. 6, Plenum Press, New York (1977). CASSCF/CASPT2 calculations of excited states on a 'larger' molecule (Biphenyl, C12H10) were done by M. Rubio, M. Merchan, E.Orti, B.O. Roos, Chem. Phys. Lett. _234_, 373 (1995). (Biphenyl, C12H10) Just look in the section 'details of calculation' to find out the authors strategies. The essence is, that MCSCF (or more precisely CASSCF) isn't a 'black box' method, so one must combine observation of the MO's (it's fine if you have NO's and occupation numbers) with chemical intuition (e.g. selecting pi-MO's in aromatic compounds) and - last but not least - some stamina in doing test calculations to find out the proper MO's or configurations. Hope it helps, Johannes. ---------------------------------------------------------------------- | Johannes Weber | Johannes.Weber@uni-koeln.de | | Institut fuer Physikalische Chemie | fax: 0049-(0)221-470-5144 | | Lehrstuhl Prof. Dr. G. Hohlneicher | tel: 0049-(0)221-470-4816 | | Universitaet zu Koeln | | ---------------------------------------------------------------------- From dew01@xray5.chem.louisville.edu Fri May 23 15:49:55 1997 Received: from xray5.chem.louisville.edu for dew01@xray5.chem.louisville.edu by www.ccl.net (8.8.3/950822.1) id PAA23441; Fri, 23 May 1997 15:00:30 -0400 (EDT) Received: (from dew01@localhost) by xray5.chem.louisville.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id PAA28388 for chemistry@www.ccl.net; Fri, 23 May 1997 15:04:04 -0400 Date: Fri, 23 May 1997 15:04:04 -0400 From: dew01@xray5.chem.louisville.edu (Donald E. 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Williams Department of Chemistry University of Louisville Louisville, KY 40292 USA email: dew01@xray5.chem.louisville.edu From peter@cherwell.com Fri May 23 10:44:20 1997 Received: from cherwell.com for peter@cherwell.com by www.ccl.net (8.8.3/950822.1) id KAA21562; Fri, 23 May 1997 10:24:11 -0400 (EDT) Received: from mersey.cherwell.com by cherwell.com (4.1/SMI-4.1) id AA03864; Fri, 23 May 97 15:24:34 BST Message-Id: <3.0.1.32.19970523151542.007da6c0@cherwell.com> X-Sender: peter@cherwell.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 23 May 1997 15:15:42 +0100 To: chemistry@www.ccl.net From: Peter Tebbutt Subject: ChemSymphony version 2.1 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Cherwell Sientific Publishing is pleased to announce a new version of ChemSymphony is now available for beta testing and we are looking for additional testers. 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The version may be viewed at http://www.cherwell.com/csbeta Peter Tebbutt ----------------------------------------------------------- Peter Tebbutt | e-mail: peter@cherwell.com Development Support | Tel: +44 (0)1865 784812 Cherwell Scientific Publishing| Fax: +44(0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com ----------------------------------------------------------- Check Out ChemSymphony - rated top 1% Java applet by JARS http://www.cherwell.com/chemsymphony ----------------------------------------------------------- From ccl@www.ccl.net Fri May 23 06:44:12 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id GAA20204; Fri, 23 May 1997 06:33:43 -0400 (EDT) Received: from wchd18.chemie.uni-wuerzburg.de for claessen@wchd18.chemie.uni-wuerzburg.de by bedrock.ccl.net (8.8.3/950822.1) id GAA08194; Fri, 23 May 1997 06:33:43 -0400 (EDT) Received: from claessen (wex041.extern.uni-wuerzburg.de [132.187.248.41]) by wchd18.chemie.uni-wuerzburg.de (8.6.9/8.6.9) with SMTP id UAA30362; Fri, 23 May 1997 20:01:18 +0200 Message-Id: <199705231801.UAA30362@wchd18.chemie.uni-wuerzburg.de> Comments: Authenticated sender is From: "Rolf Claessen" To: chemconf@umdd.umd.edu, CHEMED-L@UWF.EDU, chemistry@ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, CICOURSE@iubvm.ucs.indiana.edu, orgchem@extreme.chem.rpi.edu, ysn@crow-t-robot.stanford.edu Date: Fri, 23 May 1997 12:32:31 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Fulltext Search Reply-to: s101264@stud-mail.uni-wuerzburg.de Priority: normal X-mailer: Pegasus Mail for Win32 (v2.52) Fulltext Search at the Rolf Claessen's Chemistry Index available http://www.geocities.com/Tokyo/5243/search_en.htm (Fulltext - Search) http://www.geocities.com/Tokyo/5243home_en.htm (Main Index) Yours Rolf Claessen Rolf Claessen University of Wuerzburg http://www.geocities.com/Tokyo/5243 s101264@stud-mail.uni-wuerzburg.de Tel. +49 931 701814 From zuilhof@Sg1.OC.WAU.NL Fri May 23 12:44:16 1997 Received: from net.wau.nl for zuilhof@Sg1.OC.WAU.NL by www.ccl.net (8.8.3/950822.1) id MAA22423; Fri, 23 May 1997 12:25:52 -0400 (EDT) Received: from SG1.OC.WAU.NL by NET.WAU.NL (PMDF V5.1-7 #17095) with SMTP id <01IJ7VX2CYEK00K522@NET.WAU.NL> for CHEMISTRY@www.ccl.net; Fri, 23 May 1997 18:29:57 GMT +0100 Received: from [137.224.136.38] by SG1.OC.WAU.NL via SMTP (931110.SGI/930416.SGI) for @Net.WAU.NL:CHEMISTRY@www.ccl.net id AA14859; Fri, 23 May 1997 18:25:48 +0200 Date: Fri, 23 May 1997 18:26:28 +0100 From: zuilhof@Sg1.OC.WAU.NL (Han Zuilhof) Subject: use of CCL To: CHEMISTRY@www.ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Dear CCL'ers, In the discussion about the use of CCL as a Gaussian hotline several things can be added. First, Gaussian is a very frequently used program with tons of rarely used options that are useful for a small audience. I LOVE discussions of this type of problems on CCL, because it often is about problems that I haven't heard/thought about before, and that appear to be relevant for my own research a long time (up to years) later. Detailed stuff about the use of IOp's I've frequently picked up from (the archives of) CCL. I would pity it if that would stop. For qunatum chemistry Gaussian is used a lot -> cut out those Gaussian discussions, and CCL would be (significantly) less interesting to me. Second, a lot of the stuff on CCL is not directly interesting to me and my research group, but points to issues that people are interested in. In this way I can via -sometimes pretty detailed- CCL questions find out about issues that are not very-well described in the literature yet. This concerns in my case a lot of MM and MD work, but for others perhaps QM work, and the most frequently used program (by far) is still Gaussian. By use of filters (automatic or just fast reading what a message is about) it doesn't bother me at all if discussions are detailed in areas which do not have my interest at all or 90% of the time. Finally, several remarks have been made by contributors that the Gaussian support is unworthy of a market-leader company. A detailed description of the meaning of all IOp-commands would be very useful for a LOT of people. I hope Wavefunction, SemiChem, Hyperchem, Q-Chem, Schrodinger, etc. are listening to the discussion: combine your service with the flexibility of G94, and many people's money can be yours! With best regards, Han ********************************************************************* Han Zuilhof * E-mail: zuilhof@sg1.oc.wau.nl Dept. of Organic Chemistry * FAX : 31-317-484914 Wageningen Agricultural University * phone : 31-317-482367 P.O. Box 8026 * 6700 EG Wageningen * The Netherlands * "Excite a photochemist!" ********************************************************************* From ccl@www.ccl.net Mon May 26 03:44:46 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id DAA02298; Mon, 26 May 1997 03:19:43 -0400 (EDT) Received: from voxopm.minedu.fi for laaksone@csc.fi by bedrock.ccl.net (8.8.3/950822.1) id DAA22633; Mon, 26 May 1997 03:19:40 -0400 (EDT) Received: from laaksonen.csc.fi (laaksonen.csc.fi [193.166.1.75]) by voxopm.minedu.fi (8.8.5/8.8.5/CSC/SGI-2.59) with SMTP id KAA02456 for ; Mon, 26 May 1997 10:19:36 +0300 (EET DST) Date: Mon, 26 May 1997 10:19:30 +0300 (GFT Daylight Time) From: Leif Laaksonen To: chemistry@ccl.net Subject: gOpenMol for Win 95/NT is now available Message-ID: X-X-Sender: laaksone@voxopm.csc.fi MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Scarecrow Computing is pleased to announce the availability of the first alpha release (v1.0A1) of the gOpenMol program for the display and analysis of molecular systems. The program is available for anybody interested. There is no time limit set for the usage of the program but that remember it's an alpha version. This first release is only for the Windows 95/NT platforms. You will also need at least 16 MB of memory (32 MB is recommended) and preferable at least 64 Kcolours. I also recommend that you have the service packs (up to SP3) for NT installed because this service pack fixes a bug in the Microsoft OpenGL implementation. Information about gOpenMol is available at: http://laaksonen.csc.fi/gopenmol/gopenmol.htmls There is also a page with some examples of gOpenMol usage at: http://laaksonen.csc.fi/gopenmol/gallery.htmls The gOpenMol program is a rewrite of my old SCARECROW program. gOpenMol is now implemented using OpenGL and Tcl/Tk. This gives the user great flexibility to reconfigure almost the entire program. Regards, -leif laaksonen ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- From ccl@www.ccl.net Mon May 26 05:44:47 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id FAA02873; Mon, 26 May 1997 05:30:32 -0400 (EDT) Received: from faui45.informatik.uni-erlangen.de for model97@organik.uni-erlangen.de by bedrock.ccl.net (8.8.3/950822.1) id FAA23375; Mon, 26 May 1997 05:30:31 -0400 (EDT) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with SMTP id LAA25801 (8.7.6/7.5c-FAU); Mon, 26 May 1997 11:26:53 +0200 (MET DST) Received: from indigo11.organik.uni-erlangen.de (indigo11.organik.uni-erlangen.de [131.188.128.69]) by organik.uni-erlangen.de with SMTP id LAA23183 (8.6.12/7.4f-FAU);; Mon, 26 May 1997 11:25:46 +0200 Date: Mon, 26 May 1997 11:25:45 +0200 (MDT) From: "Modelling '97" To: chem-com@mailbase.ac.uk, chem-mod@mailbase.ac.uk, chemistry@ccl.net, ipmdg-l@venus.co.uk, amber@cgl.ucsf.edu, c2-l@msi.com, cache@pacificu.edu, charmm-bbs@emperor.harvard.edu, hyperchem@hyper.com, mmodinfo@uoft02.utoledo.edu, quanta-l@msi.com, sybyl@extreme.chem.rpi.edu, watoc@ic.ac.uk Subject: Model(l)ing '97 : Register NOW Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Model(l)ing '97 is the annual international meeting of the Molecular Graphics and Modelling Society (MGMS), which is being organised in cooperation with the World Association of Theoretically Oriented Chemists (WATOC) for the first time. The meeting will take place from Tuesday, September 2nd to Friday September 5th 1997 at the Institut fuer Organische Chemie and the Computer-Chemie-Centrum of the Universitaet Erlangen-Nuernberg in Erlangen, Germany. Conference fees will increase after the June 1st - so register now!! For details of the conference and on-line registration see: http://www.organik.uni-erlangen.de/model97 With regards, Peter Gedeck ----- Model(l)ing '97 Computer Chemie Centrum - Institut f. Organische Chemie I Naegelsbachstrasse 25 - D-91052 Erlangen Deutschland / Germany Tel: 0049-9131 - 85 6581 Fax: 0049-9131 - 85 6565 E-Mail: model97@organik.uni-erlangen.de WWW: http://www.organik.uni-erlangen.de/model97/ From MAILER-DAEMON@www.ccl.net Mon May 26 09:44:50 1997 Received: from IRIS3 for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA03614; Mon, 26 May 1997 08:46:20 -0400 (EDT) Received: by IRIS3 (931110.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA25514; Tue, 20 Dec 94 20:44:16 -0800 Date: Tue, 20 Dec 94 20:44:16 -0800 From: zjhu@IRIS3.shmm.ac.cn (Zhengjian Hu) Message-Id: <9412210444.AA25514@IRIS3> To: chemistry@www.ccl.net From: zjhu@iris3.shmm.ac.cn To: chemistry@www.ccl.net Dear CCL users, I have been trying to do some QSAR but I have no proper softwares. I wonder if you could tell me how and where I can get the source code for the following programs: 1. Genetic algorithm 2. Neural network 3. Partial least squares 4. Non-linear partial least squares 5. Simulated annealing algorithm Thank you in advance!!! Hu Zengjian ------------------------------------------------------------------------ Hu Zengjian (zjhu@iris3.shmm.ac.cn) State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Chinese Academy of Sciences 294 Taiyuan Road, Shanghai 200031 People's Republic of China Tel. 86-21-64311833-615 Fax. 86-21-64370269 ------------------------------------------------------------------------- From gadre@chem.unipune.ernet.in Mon May 26 09:44:56 1997 Received: from naveen.ncst.ernet.in for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id IAA03630; Mon, 26 May 1997 08:49:48 -0400 (EDT) Received: from unipune.ernet.in (unipune.ernet.in [196.1.114.1]) by naveen.ncst.ernet.in (8.6.12/8.6.6) with ESMTP id RAA06625 for ; Mon, 26 May 1997 17:38:56 +0530 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id RAA17562; Mon, 26 May 1997 17:30:15 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id QAA17962; Mon, 26 May 1997 16:22:00 -0500 Date: Mon, 26 May 1997 16:22:00 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199705262122.QAA17962@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net ******************************************************************** Dear Sirs/Madams : Those who have expressed interest in receving Second announcement may kindly acknowledge receipt. Thanks....Shridhar Gadre ********************************************************************* XII International Conference on Computers in Chemical Research and Education (XII ICCCRE) SECOND ANNOUNCEMENT It is our pleasure to invite you to the XII International Conference on Computers in Chemical Research and Education (ICCCRE) which is being organised at University of Pune, India from January 5 to 9, 1998. We are happy to inform you that we have received excellent response from all over the world and many eminent scientists have agreed to participate in the conference. Some of the speakers who have already accepted our invitation are : Professor/Dr. A. L. Parrill-Baker, S.P. Bhattacharyya, C.J. Cramer, E.R. Davidson, M.J. Field, S.R. Gadre, F.A. Gianturco, K. Hirao, S. Iwata, R.S. Lamba, H.P. Luthi, P. Lykos, A.R. Moll, M. Marsili, C. Middlecamp, K. Raghavachari, M. Rami Reddy, A.P. Rendell, S. Ramasesha, H.F. Schaefer III, N. Sathyamurthy, J.J.P. Stewart, W. Torop, I.K. Ugi, R. Viswanathan, N. Yathindra, S.E. Yoo, M.C. Zerner et al. The list is still expanding ! The tentative program of the conference is given below. Date 9.00-12.00 13.00-15.00 15.30-18.00 Invited + Contributed Poster Session Invited + Contributed Lectures Lectures Jan 5 T1 P1 T2 Jan 6 T2 P2 T3 Jan 7 T3 P3 Excursion Jan 8 T4 P4 T5 Jan 9 T4 P5 T6 The topics listed above are as follows. T1 : Semi-Empirical, Ab initio and Density Functional Methods T2 : Electronic journals, Publishing, Conferencing and Networks T3 : Molecular modeling, Quantitative structure-Activity Relationship T4 : Computers in Chemical Education T5 : Artificial intelligence, Chemometrics, Neutral networks and their chemical applications T6 : New Algorithms and Techniques in computational chemistry and parallel computing P1 : Topics covered under T1. P2 : Topics under T3. P3 : Topics discussed in T2 and T5. P4 : Topics under T6. P5 : Topics covered in T4. On three days, there may be evening lectures from 19:30 to 20:30. *********************************************************************** Award Announcement : *********************************************************************** To commemorate the Golden Jubilee of India's Independence we are pleased to announce TWO prizes, one each in the category of contributed lectures and posters for the best presentation. ************************************************************************ Information on Abstracts : Abstracts for invited talks/contributory presentations/posters should be submitted not later than July 31, 1997 to Dr. Shridhar R. Gadre Department of Chemistry University of Pune Pune-411 007. (INDIA) fax : 0091-212-351728 e-mail : gadre@unipune.ernet.in The printed area must be contained within a rectangle of size 234 x 156 mm (9.2" x 6.1"). Top 50 mm should be used only for title and Authors' name/s and address/es. For title, a font size of 14 in bold face is recommended. The name and address may be done in font size 12. Abstract should be preferably written in MS WORD or Mac WORD software (1.5 line spacing) using Times font with a font size of 10. In case of unavailability of WORD the abstract may be written using any software. The abstract should fit in one A4 size page. References denoted by superscript numbers in the text and should be listed at the end of the text using standard Chemical Abstracts Source Service Index (CASSI) terminology, followed by YEAR, VOLUME AND PAGE. Please note that abstracts will be reproduced directly from the authors' originals and hence 2 copies should be mailed without folding the paper. A book of abstracts of all oral and poster contributions will be distributed at the meeting. The registration fees for the participants from abroad are : US$ 300 for non-students and US$ 150 for students. The registration fees should be paid before July 31, 1997. The late registration fees are US$ 400 (non students) and US$ 200 (students) only upto September 30, 1997. Equivalent amount in British pounds, Deutsche marks or Japanese yens or of course, Indian Rupees is also acceptable. The fees are non-refundable. The registration fees should be paid by demand-draft /banker's draft in the name of "The Registrar, University of Pune" payable at the State Bank of India, Pune. Payment is also acceptable by visa and master card. Please contact us for fuller details before effecting the payment. The current exchange rate is approximately Rs.36 per US$. Travel : The participants are requested to book their flight arriving at Mumbai (Bombay) International airport. There are some domestic connecting flights from Mumbai to Pune. You should try to get such connecting flight (if available) to reach Pune. Upon your arrival at Pune (domestic) airport, arrangements will be made to carry you upto your Hotel/conference site. For the participants who do not have connecting flights from Mumbai to Pune, special arrangements may be made to provide ground transportation upto Pune. Our volunteers will be available on the airport to receive you if you send us your arrival schedule in advance (at least 30 days before the conference). For further information on Pune University and Pune city, you may visit the web site http://www.unipune.ernet.in http://www.unc.edu/~pune For travel information around Pune you may visit http://iucaa.iucaa.ernet.in/~snk/place1.html http://iucaa.iucaa.ernet.in/~snk/place2.html For travel with in Maharashtra State visit web sites http://spiderman.bu.edu/misc/india/places/indiastates/maharashtra.html http://www.clemson:edu/~nsankar/india/states/maharashtra.html http://wwwvms.utexas.edu/~savkar/rashtra.html Weather in Pune The maximum and minimum temperatures in Pune in January are around 27 and 7 degrees Celsius respectively. Normally there are no rains around this time and relative humidity is normally less than 40%. Hotels : The accommodation is arranged in various hotels in Pune. Your room may be booked in any of the following hotels. Please tell us your two preferences and we shall be happy to do the room booking for you. All hotels accept credit cards( at least VISA and MASTER CARD ). 1. Hotel Span Executive ; Revenue Colony, Shivaji Nagar, Pune-411005, India. (Facilities : Luxury rooms, hot and cold water with showers, channel music, television, round the clock service, pure vegetarian breakfast) Rates : about Rs.400/- or US$12 per person per day(with double occupancy) 2. Hotel Pride Executive ; 5, University Road, Shivajinagar, Pune-411005, India. This hotel belongs to a higher class. (Facilities : Excellent quality luxury rooms, hot and cold water with showers, channel music, television, round the clock service, breakfast, fruit basket, swimming pool) Rates : about Rs.2000/- or US$60 per person per day (with double occupancy). 3. Hotel Sahara ; Senapati Bapat Road, Pune-411 007, India. (Facilities : Luxury rooms, hot and cold water with showers, free shoe polishing, laundry service, channel music, television, round the clock service, pure vegetarian breakfast). Rates : about Rs.350/- or US$11 per person per day (on double occupancy basis). 4. Hotel Ranjit, 870/7 Bhandarkar Institute Road, Deccan Gymkhana, Pune-411 004. (Facilities : Round the clock service, laundry service, cold and hot water, doctor on call, breakfast, car rental, two-channel music) Rates : Rs.400/- or US$12 per person per day (with double occupancy). Sponsors for the Conference : University of Pune Council of Scientific & Industrial Research (CSIR), New Delhi Co-sponsors : National Chemical Laboratory (NCL), Pune Centre for Development of Advanced Computing(C-DAC), Pune HOPE TO SEE YOU IN PUNE IN JANUARY 1998 ! ... From schiffer@h1tw0036.hoechst.com Tue May 27 09:51:30 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id JAA08762; Tue, 27 May 1997 09:33:54 -0400 (EDT) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id PAA15011; Tue, 27 May 1997 15:30:55 +0200 Received: from unknown(134.81.76.36) by backup via smap (V1.3) id sma014915; Tue May 27 15:29:00 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id PAA25994; Tue, 27 May 1997 15:29:12 +0200 Message-ID: <338AE1A8.3F54@h1tw0036.hoechst.com> Date: Tue, 27 May 1997 15:29:12 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: E.Tajkhorshid@DKFZ-Heidelberg.de CC: Computational Chemistry List Subject: Re: CCL:QM MD References: <9705271233.ZM15216@mbp-sgi7.inet.dkfz-heidelberg.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Emadeddin Tajkhorshid wrote: > > Dear all > > I am looking for any info. about quantom chemical molecular dynamics. Any > program, web site and .... > > Thanx Hi Emaheddin, look at http://www.mpi-stuttgart.mpg.de/docs/frames.html and see, e.g. A. Bifone et al. Energy Storage in the Primary Photoproduct of Vision J. Phys. Chem. B, 101 (1997) 2954-2958 F. Buda et al. Charge localization and dynamics in rhodopsin Phys. Rev. Lett. 77 (1996) 4474-4477 D. E. Sagnella et al. Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A Biophys. J. 71 (1996) 1172-1178 Juerg Hutter et al. Nonempirical Calculations of a Hydrated RNA Duplex J. Am. Chem. Soc. 118 (1996) 8710-8712 M. Marchi et al. A first principles investigation of the structure of a bacteriochlorophyll crystal J. Am. Chem. Soc. 118 (1996) 7847-7848 E. J. Meijer et al. A density-functional study of the intermolecular interactions of benzene J. Chem. Phys. 105 (1996) 8685 Ciao, Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From watts@qtp.ufl.edu Tue May 27 14:47:52 1997 Received: from qtp.ufl.edu for watts@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id OAA11781; Tue, 27 May 1997 14:29:57 -0400 (EDT) Received: from visi15 by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id OAA06868; Tue, 27 May 1997 14:27:54 -0400 Date: Tue, 27 May 1997 14:27:54 -0400 (EDT) From: "John D. Watts" Reply-To: "John D. Watts" Subject: Re : CCL messages about coupled-cluster optimizations in G94, other progs To: qibvigap@lg.ehu.es Cc: chemistry@www.ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: NisJGOG/vy68esJ1CMBtSw== X-Mailer: dtmail 1.2.0 CDE Version 1.2_22 SunOS 5.6 sun4c sparc Dear Pablo and other CCL subscribers, One of my colleagues brought these messages to my attention and asked me to send a note to you and the CCL. I apologize in advance to CCL subscribers who have already seen plenty of useful messages on this issue, but my colleague is persistent, so here goes ... anyway, the point i want to address is what the ACES II program from Professor R.J. Bartlett's group in the Quantum Theory Project of the Univer- sity of Florida can do as far as analytical CCSD and CCSD(T) derivatives (gradients) are concerned. a number of subscribers mentioned the capabil- ities of ACES II in this regard. ACES II can do analytical gradients for CCSD with RHF, UHF, ROHF, and certain classes of QRHF reference functions. it can also do CCSD gradients for a two-determinant reference for open-shell singlets based on QRHF orbitals. for CCSD(T) it can do analytical gradients for RHF, UHF, and ROHF references. it can also do QCISD and QCISD(T) gradients for RHF and UHF, although we prefer CCSD-based methods to the QCI truncations. analytical gradients are also available for the excited state CCSD method known as equation-of-motion CCSD (many call this linear response CCSD). please note that Qiang Cui's statement about analytical hessians does not apply to the version of ACES II distributed by the QTP; he has access to a private version of the code developed subsequent to their time at Florida by John Stanton and Juergen Gauss. my remarks refer to the code distributed by QTP. anyone who wants further information can send email to aces2@qtp.ufl.edu and/or visit our web page. the latter was given by Eric Patterson. i hope these remarks will be of some use. i am not a CCL subscriber, so if you want to follow up any of these points, please email me directly. John From andy@neptune.chem.uga.edu Wed May 28 12:48:21 1997 Received: from neptune.chem.uga.edu for andy@neptune.chem.uga.edu by www.ccl.net (8.8.3/950822.1) id MAA20085; Wed, 28 May 1997 12:11:20 -0400 (EDT) Received: (from andy@localhost) by neptune.chem.uga.edu (8.7.4/8.7.3) id MAA22656 for chemistry@www.ccl.net; Wed, 28 May 1997 12:11:29 -0400 Date: Wed, 28 May 1997 12:11:06 -0400 (EDT) From: Andy Dustman Sender: andy@neptune.chem.uga.edu Reply-To: Andy Dustman To: Computational Chemistry List Subject: G: The unoffical GAUSSIAN mailling list Message-ID: -----BEGIN PGP SIGNED MESSAGE----- There seemed to be a lot of sentiment towards having a mailing list for GAUSSIAN questions and problems, so I made one, and it's called G. To subscribe, send the subject "subscribe" to g-request@CCMSD.chem.uga.edu. If you want the digested version, send the subject "subscribe" to g-d-request@CCMSD.chem.uga.edu. To post messages to the list, send them to g@CCMSD.chem.uga.edu. I have no official connection to GAUSSIAN, Inc., and I am more likely to ask questions than to answer them. Remember, this list is for GAUSSIAN-related topics ONLY. Other more general computational chemistry questions should go to CCL. NO CROSSPOSTING, PLEASE. Report any errors to me. Everything should be working properly, but you never know. Andy Dustman / Computational Center for Molecular Structure and Design / UGA To get my PGP public key, send me mail with subject "send file key". For the ultimate anti-spam procmail recipe, send me mail with subject "spam" "Encryption is too important to leave to the government." -- Bruce Schneier http://www.ilinks.net/~dustman mailto:andy@CCMSD.chem.uga.edu <}+++< -----BEGIN PGP SIGNATURE----- Version: 2.6.3ia Charset: noconv iQEPAwUBM4xZLBOPBZTHLz8dAQFMegfPXuBxdM/A6cZXfdDzubJmjKBTcHVtan7G 4JEbecjOI1M+m3AnYMn3HLDoYUPGXzeUs+wdYp5z2GwYozUW4Db/ZSessYr71IW2 d+WIgSMsbxx2doe8EGfCV5q6gQ41SsA9PDlnd6OYpiz9hXvasGmdh72qUYUIiLCL frTCJxS/DIdZuwCpMxY3V2N8JHeCY3hArJzNvuT8gDPi1Am8dJVT1scOQvQg3S2M p7WAiSyxsy9K1mfwh4YpLGyq0qmxfchmVZT9ce6xRC69qJJC05efKDfVrrhoHI0U nWFPTGXI4gW/ZSD2LKiZE3X3ME14NlKMrlYBf6L0eK89CQ== =Kup+ -----END PGP SIGNATURE----- From gford@post.smu.edu Wed May 28 13:50:35 1997 Received: from post.cis.smu.edu for gford@post.smu.edu by www.ccl.net (8.8.3/950822.1) id NAA20424; Wed, 28 May 1997 13:08:29 -0400 (EDT) Received: by post.cis.smu.edu (/\==/\ Smail3.1.28.1 #28.3) id ; Wed, 28 May 97 12:08 CDT Message-Id: Date: Wed, 28 May 97 12:08 CDT From: "George P. Ford" Reply-To: "George P. Ford" To: CHEMISTRY@www.ccl.net Subject: CCL:2 unrelated questions Dr. S. Shapiro writes: > > > Dear Colleagues; > > I have two quite unrelated questions for which perhaps some CCLers > might be able to provide useful replies: > > Question 1: In order to obtain Mulliken partial atomic charges for some > work in which we are engaged, I prepared a Z-matrix for the molecule > p-tolylacetylene ("tolac.mop"), as follows: > > > am1 nointer > p-tolylacetylene > > C 0.000000 0 0.000000 0 0.000000 0 0 0 0 > C 1.401729 0 0.000000 0 0.000000 0 1 0 0 > C 1.399999 0 120.081459 0 0.000000 0 2 1 0 > C 1.399809 0 120.056900 0 0.000000 0 3 2 1 > C 1.399806 0 119.942001 0 0.000000 0 4 3 2 > C 1.400006 0 120.056679 0 0.000000 0 5 4 3 > C 1.312333 0 120.109207 0 180.000000 0 1 2 3 > C 1.200200 0 179.891647 0 180.000000 0 7 1 2 > H 1.103619 0 119.699532 0 180.000000 0 2 3 1 > H 1.103127 0 119.972672 0 180.000000 0 3 2 1 > H 1.103111 0 120.028992 0 180.000000 0 4 3 2 > H 1.103127 0 119.970596 0 180.000000 0 5 4 3 > H 1.103619 0 119.699341 0 180.000000 0 6 5 4 > H 1.059943 0 180.000000 0 180.000000 0 8 7 1 > > The problem is that the dihedral angle for the acetylenic hydrogen is ill-defined because the defining atoms (8, 7, 1) are linear. The standard solutionis to add a dummy atom. For example, you could replace the last line of your Z-matrix by: XX 1.0 0 90.0 0 0.0 0 8 7 6 H 1.059943 0 90.000000 0 180.000000 0 8 9 7 This adds a dummy (XX) which redefines H14 in terms of three non-linear atoms: X9 C6-C5 | / \ H14-C8-C7-C1 C4 \ / C2-C3 An alternative approach would be to use a Cartesian definition (include the keyword XYZ). This of course depends on your either having a compelete set of xyz coords available or being willing to figure out the missing set (for H14) and add them manually. > > > Question 2: I would like to know if there is some established quantitative > measure of the "degree" of chirality. For example, consider the chiral > molecules CR1R2R3R4, where in one case R1 = H, R2 = D, R3 = T, and R4 = F, > whereas in another case R1 = H, R2 = naphthyl, R3 = n-octyl, and R4 = NO2. > Whilst both molecules are chiral, it is clear that the structural variation > when R1 = H, R2 = naphthyl, R3 = n-octyl, and R4 = NO2 makes this a "more" > chiral molecule than when R1 = H, R2 = D, R3 = T, and R4 = F. But how to > express in a quantitative fashion that the second chiral molecule is "more" > chiral than the first? I thought that perhaps the RMS deviation between the > two enantiomorphs of each of these chiral molecules might provide > quantification of chirality. Does anyone have any further, possibly better, > suggestions? > By definition a molecule is either chiral or it isn't. Admittedly, the physical manifestation of chirality when the chirality is due only to isotopic substitution (the rotation of plane polarized light), is tiny. But this is a special situation. Such generalizations are rare for chemical substitutions. I think that to define "degree of chirality" in the way you suggest is just to define a degree of molecular similarity. In that sense it's not fundamentally different from comparing the similarity of any two molecules. Without knowing more about your ultimate goals its hard to be specific. However, I would incline towards some definition that was itself inherently chiral. Indices obtained in this way would then have a diasteriomeric character which might have a better chance of paralleling the chemical consequences of what you are refering to as "degree of chirality". Perhaps you could design some kind of real or artificial chiral "probe group" for investigating the surface of one of the enantiomers, or perhaps some kind of chiral envelope or cavity onto which to fit it. A different approach, for molecules with chiral centers, might be to try to quantify the R/S definition. Instead of using the sequence rules perhaps you could use some kind of electronic and/or size criterion. Again, this rather depends on your ultimate purpose. Hope some of this is useful. George P. Ford ============================================================================ George P. Ford | email: gford@smu.edu Department of Chemistry | telephone: (214)768-2479 Southern Methodist University | fax: (214)768-4089 Dallas, Texas 75275 | http://www.smu.edu/~gford/ ============================================================================ From cccc@qc.chem.ualberta.ca Wed May 28 19:45:21 1997 Received: from quartz.ucs.ualberta.ca for cccc@qc.chem.ualberta.ca by www.ccl.net (8.8.3/950822.1) id SAA22469; Wed, 28 May 1997 18:54:20 -0400 (EDT) Received: from qc.chem.ualberta.ca (qc.chem.ualberta.ca [129.128.2.12]) by quartz.ucs.ualberta.ca (8.8.5/8.8.5) with ESMTP id QAA32160 for ; Wed, 28 May 1997 16:54:21 -0600 Received: (from cccc@localhost) by qc.chem.ualberta.ca (8.6.12/8.6.10) id QAA14253; Wed, 28 May 1997 16:50:37 -0600 Date: Wed, 28 May 1997 16:50:37 -0600 From: 3rd Canadian Computational Chemistry Conference Message-Id: <199705282250.QAA14253@qc.chem.ualberta.ca> To: CHEMISTRY@www.ccl.net Subject: 3rd Canadian Computational Chemistry Conference (3rd Announcement) Cc: mariusz@qc.chem.ualberta.ca X-Sun-Charset: US-ASCII 3rd Canadian Computational Chemistry Conference 1997 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Third Announcement Updated information about the 3rd Canadian Computational Chemistry Conference (July 19 - 23 in Edmonton, Alberta) is available from the web site of the conference: http://www.chem.ualberta.ca/~cccc Invited Lecturers ================= Christopher Bayly, Merck Frosst, Canada Axel D. Becke, Queen's University, Canada Russell J. Boyd, Dalhousie University, Canada David A. Case, Scripps Research Institute, U.S.A. Anne M. Chaka, The Lubrizol Corporation, U.S.A. Delano P. Chong, University of British Columbia, Canada Thomas R. Cundari, The University of Memphis, U.S.A. Ernest R. Davidson, Indiana University, U.S.A. Michel Dupuis, Pacific Northwest National Laboratory, U.S.A. David F. Feller, Pacific Northwest National Laboratory, U.S.A. Martin Head-Gordon, University of California (Berkeley), U.S.A. Kimihiko Hirao, University of Tokyo, Japan Ray Kapral, University of Toronto, Canada Jacek Karwowski, N. Copernicus University, Poland Peter Margl, University of Calgary, Canada Gren N. Patey, University of British Columbia, Canada Andrzej J. Sadlej, University of Lund, Sweden Dennis Salahub, Universite de Montreal, Canada H.F. Schaefer III, University of Georgia, U.S.A. Peter Taylor, San Diego Supercomputer Center, U.S.A. Thanh N. Truong, University of Utah, U.S.A. John S. Tse, Steacie Institute for Molecular Science, Canada Donald F. Weaver, Queen's University, Canada Michael Anthony Whitehead, McGill University, Canada Michael C. Zerner, University of Florida, U.S.A. Deadlines ========= 1. Conference Registration (regular conference fee) June 30, 1997 2. Submission of Abstracts June 30, 1997 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! The final title and abstract must be received by the organizers in Edmonton ! ! before June 30 in order to be included in the Conference Program. ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Conference Fees =============== Regular Participants $220 Graduate Students $170 Conference fee covers the costs of the Opening Social, seven refreshment breaks, munchies and beverage tickets during Poster Sessions, as well as the costs of running the Conference (rental of the Timms Centre, printing of Conference materials, etc). Please note that the Conference fee includes 7% GST. All costs are in Canadian dollars. Please make your cheques or money orders payable to: 3rd CCCC and mail them to 3rd Canadian Computational Chemistry Conference c/o Dr. M. Klobukowski Department of Chemistry University of Alberta Edmonton, AB, Canada T6G 2G2 Accommodations ============== All hotel reservations must be done by participants. There are several hotels with easy access to the Conference site: (A) Lister Hall Cost is $26.88 per day for single room, $35.84 for twin room (all taxes included). Contact: The University of Alberta Guest Services 44 Lister Hall Edmonton, AB T6G 2H6 Phone: 403-492-4281 Fax: 403-492-7032 (B) Campus Tower Suite Hotel Cost is $65 per day (plus tax). The number of suites is limited. Contact: Campus Tower Suite Hotel 11145 - 87 Avenue Edmonton, AB T6G 0Y1 Phone: 403-439-6060 Fax: 403-433-4410 Registration ============ You may register by WWW at the web site http://www.chem.ualberta.ca/~cccc. Alternatively, you may send us (or fax) the text version of the Registration Form, available from the Web site of the Conference (http://www.chem.ualberta.ca/~cccc). Correspondence regarding the Conference should be sent to: 3rd Canadian Computational Chemistry Conference c/o Dr. M. Klobukowski Department of Chemistry University of Alberta Edmonton, AB, Canada T6G 2G2 FAX: 403-492-8231 You may also reach us at cccc@qc.chem.ualberta.ca or EDGECOMK@QUCDN.QUEENSU.CA We are looking forward to seeing you at the 3rd CCCC. For the Organizing Committee of the 3rd CCCC, Mariusz Klobukowski and Ken Edgecombe From chemtw@showme.missouri.edu Thu May 29 16:45:36 1997 Received: from mail.missouri.edu for chemtw@showme.missouri.edu by www.ccl.net (8.8.3/950822.1) id QAA00492; Thu, 29 May 1997 16:05:44 -0400 (EDT) Received: from black.missouri.edu (black.missouri.edu [128.206.2.222]) by mail.missouri.edu (8.8.5/8.8.5) with ESMTP id PAA19486 for ; Thu, 29 May 1997 15:05:45 -0500 Received: from localhost (chemtw@localhost) by black.missouri.edu (8.8.5/8.8.5) with SMTP id PAA23322 for ; Thu, 29 May 1997 15:04:55 -0500 X-Authentication-Warning: black.missouri.edu: chemtw owned process doing -bs Date: Thu, 29 May 1997 15:04:55 -0500 (CDT) From: Troy Wymore X-Sender: chemtw@black.missouri.edu To: chemistry@www.ccl.net Subject: Density Distribution using CHARMM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, I would like to know if it is possible to construct a density distribution of a particular atom type say along the z axis using some type of analysis facility in CHARMM version 24b2. I have seen this sort of analysis before when someone is studying lipid bilayer systems. Any help would be much appreciated. **************************************** Troy Wymore Department of Chemistry University of Missouri-Columbia Columbia, MO 65211 e-mail: chemtw@showme.missouri.edu http://www.missouri.edu/~chemtw/troy.html ***************************************** From ahocquet@tamarugo.cec.uchile.cl Thu May 29 22:45:36 1997 Received: from tamarugo.cec.uchile.cl for ahocquet@tamarugo.cec.uchile.cl by www.ccl.net (8.8.3/950822.1) id WAA02963; Thu, 29 May 1997 22:25:33 -0400 (EDT) Received: from [146.83.10.18] by tamarugo.cec.uchile.cl (5.0/SMI-SVR4(Thom)) id AA01705; Thu, 29 May 1997 22:27:09 +0400 Date: Thu, 29 May 1997 22:27:09 +0400 Message-Id: <9705300227.AA01705@tamarugo.cec.uchile.cl> X-Sender: ahocquet@tamarugo.cec.uchile.cl 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: Alexandre Hocquet Subject: a question about gaus...sorry : about BIOGRAF Dear CCLers, I quickly ask my question before everybody lynches me : In a publication about the DREIDING molecular mechanics force field (Mayo et al. J. Phys Chem 1990 vol 94 p 8897) the authors provide geometry optimisations of a set of molecules to compare their results with crystalographic structures. However they do not say (or i did not see) which termination conditions they apply to their optimisations. As they claim to use the BIOGRAF package, my question is thus : Is there any default termination condition, such as 0.1kcal/molA for the energy gradient in biograf, as it appears to be the case in the cerius2 package that also uses Dreiding ? Thanks in advance Alexandre Hocquet Laboratorio de Cristalografia Facultad de Ciencias Fisicas Universidad de Chile Blanco Encalada, 2008 Santiago Centro Chile fono : 56 2 678 45 19 fax : 56 2 696 73 59 email : ahocquet@cec.uchile.cl From JeffAyres@worldnet.att.net Thu May 29 22:49:58 1997 Received: from mtigwc03.worldnet.att.net for JeffAyres@worldnet.att.net by www.ccl.net (8.8.3/950822.1) id WAA02906; Thu, 29 May 1997 22:14:22 -0400 (EDT) Received: from LOCALNAME ([207.147.169.198]) by mtigwc03.worldnet.att.net (post.office MTA v2.0 0613 ) with SMTP id AAA8200 for ; Fri, 30 May 1997 02:12:52 +0000 Message-ID: <338E38B3.3EDB@worldnet.att.net> Date: Thu, 29 May 1997 19:17:23 -0700 From: "Jeffrey J. Ayres" Organization: independent X-Mailer: Mozilla 3.01Gold (Win16; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: [Fwd: Re: ccl two unrelated questions] Content-Type: message/rfc822 Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-ID: <338DF08C.604@worldnet.att.net> Date: Thu, 29 May 1997 14:09:32 -0700 From: "Jeffrey J. Ayres" Organization: independent X-Mailer: Mozilla 3.01Gold (Win16; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: re:ccl two unrelated questions Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > Hr. Dr. S. Shapiro wrote: > > > > Dear Colleagues; > > > > I have two quite unrelated questions for which perhaps some CCLers > > might be able to provide useful replies: > > > > Question 1: In order to obtain Mulliken partial atomic charges for some > > work in which we are engaged, I prepared a Z-matrix for the molecule > > p-tolylacetylene ("tolac.mop"), as follows: > > > > am1 nointer > > p-tolylacetylene > > > > C 0.000000 0 0.000000 0 0.000000 0 0 0 0 > > C 1.401729 0 0.000000 0 0.000000 0 1 0 0 > > C 1.399999 0 120.081459 0 0.000000 0 2 1 0 > > C 1.399809 0 120.056900 0 0.000000 0 3 2 1 > > C 1.399806 0 119.942001 0 0.000000 0 4 3 2 > > C 1.400006 0 120.056679 0 0.000000 0 5 4 3 > > C 1.312333 0 120.109207 0 180.000000 0 1 2 3 > > C 1.200200 0 179.891647 0 180.000000 0 7 1 2 > > H 1.103619 0 119.699532 0 180.000000 0 2 3 1 > > H 1.103127 0 119.972672 0 180.000000 0 3 2 1 > > H 1.103111 0 120.028992 0 180.000000 0 4 3 2 > > H 1.103127 0 119.970596 0 180.000000 0 5 4 3 > > H 1.103619 0 119.699341 0 180.000000 0 6 5 4 > > H 1.059943 0 180.000000 0 180.000000 0 8 7 1 > > > > When I tried running it in MOPAC 6.0, I got the following output: > > > > CALCULATION ABANDONED AT THIS POINT > > > > THREE ATOMS BEING USED TO DEFINE THE > > COORDINATES OF A FOURTH ATOM, WHOSE BOND-ANGLE IS > > NOT ZERO OR 180 DEGREEES, ARE IN AN ALMOST STRAIGHT > > LINE. THERE IS A HIGH PROBABILITY THAT THE > > COORDINATES OF THE ATOM WILL BE INCORRECT. > > > > THE FAULTY ATOM IS ATOM NUMBER 14 > > > > : > > : > > > > [some stuff omitted] > > > > : > > : > > > > CARTESIAN COORDINATES UP TO FAULTY ATOM > > > > I X Y Z > > 1 .00000 .00000 .00000 > > 2 1.40173 .00000 .00000 > > 3 2.10345 1.21144 .00000 > > 4 1.40648 2.42540 .00000 > > 5 .00667 2.42736 .00000 > > 6 -.69623 1.21660 .00000 > > 7 -.65833 -1.13526 .00000 > > 8 -1.26237 -2.17238 .00000 > > 9 1.95719 -.95365 .00000 > > 10 3.20658 1.20934 .00000 > > 11 1.95985 3.37966 .00000 > > 12 -.54306 3.38375 .00000 > > 13 -1.79982 1.22503 .00000 > > 14 .00000 .00000 .00000 > > > > ATOMS 8, 7, AND 1 ARE WITHIN .0025 ANGSTROMS OF A STRAIGHT LINE > > > > Adding the keyword "geo-ok" didn't help. Does anyone know of a > > workaround to this so that I can obtain Mulliken partial atomic charges for > > the atoms of p-tolylacetylee using MOPAC? Dr. Shapiro, Both acetylbenzene (acebenz.mop) and tolylacetylyne (tolylace.mop) were successful using MOPAC 6. Each file was separately entered into the interface function of molgen, configured for mopac, and input files written. The arc files displayed successful completion of the calculation (acebenz.arc, tolylace.arc). The dummy atoms were placed automatically using molgen/mopac6. AM1 NOINTER T=100000 LINEARITY CHECK, W/O TOLYL GROUP 99 0.00000 0 0.00000 0 0.00000 0 0 0 0 6 3.43972 1 0.00000 0 0.00000 0 1 0 0 6 1.21234 1 64.66995 1 0.00000 0 2 1 0 99 1.00000 1 90.00001 1 180.00000 1 3 2 1 99 1.00000 1 90.00000 1 180.00000 1 3 2 1 99 1.00000 1 90.00000 1 180.00000 1 5 3 2 6 1.31568 1 90.00011 1 359.99994 1 3 5 6 6 1.39791 1 149.19049 1 119.94086 1 7 6 5 6 1.39663 1 120.14005 1 72.87572 1 8 7 6 6 1.39612 1 120.06921 1 0.00000 1 9 8 7 6 1.39612 1 119.88985 1 0.00000 1 10 9 8 6 1.39663 1 120.06889 1 0.00000 1 11 10 9 1 1.10365 1 119.36862 1 180.00000 1 12 11 10 1 1.10315 1 119.93962 1 180.00000 1 11 10 9 1 1.10312 1 120.05508 1 180.00000 1 10 9 8 1 1.10315 1 119.99132 1 180.00000 1 9 8 7 1 1.10365 1 120.49116 1 252.87573 1 8 7 6 1 1.08988 1 180.00000 1 329.12024 1 2 3 4 0 99 AM1 NOINTER T=100000 LINEARITY CHECK 99 0.00000 0 0.00000 0 0.00000 0 0 0 0 6 3.48042 1 0.00000 0 0.00000 0 1 0 0 6 1.21234 1 65.15163 1 0.00000 0 2 1 0 99 1.00000 1 90.00000 1 180.00000 1 3 2 1 99 1.00000 1 90.00000 1 180.00000 1 3 2 1 99 1.00000 1 90.00000 1 180.00000 1 5 3 2 6 1.31563 1 89.99992 1 0.00000 1 3 5 6 6 1.39705 1 149.14925 1 120.29477 1 7 6 5 6 1.39659 1 120.22314 1 72.56248 1 8 7 6 6 1.39913 1 120.88677 1 359.99326 1 9 8 7 6 1.39902 1 118.43241 1 0.01592 1 10 9 8 6 1.39633 1 120.99382 1 359.98410 1 11 10 9 6 1.50826 1 121.44947 1 179.98825 1 10 9 8 1 1.11359 1 112.38258 1 359.52576 1 13 10 9 1 1.11378 1 110.22261 1 239.41864 1 13 10 9 1 1.11377 1 110.19374 1 119.64949 1 13 10 9 1 1.10366 1 119.40629 1 180.00584 1 12 11 10 1 1.10282 1 119.58285 1 179.98978 1 11 10 9 1 1.10264 1 119.11382 1 179.99895 1 9 8 7 1 1.10369 1 120.40184 1 252.56161 1 8 7 6 1 1.08988 1 180.00000 1 328.78256 1 2 3 4 0 99 SUMMARY OF AM1 CALCULATION VERSION 6.00 C8 H6 Today AM1 NOINTER T=100000 LINEARITY CHECK, W/O TOLYL GROUP HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 76.494364 KCAL ELECTRONIC ENERGY = -4591.203173 EV CORE-CORE REPULSION = 3486.776813 EV GRADIENT NORM = 3.408224 DIPOLE = .25742 DEBYE NO. OF FILLED LEVELS = 19 IONIZATION POTENTIAL = 9.289317 EV MOLECULAR WEIGHT = 102.135 SCF CALCULATIONS = 27 COMPUTATION TIME = 1 MINUTES AND 30.000 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 NOINTER T=100000 LINEARITY CHECK, W/O TOLYL GROUP XX .0000000 0 .000000 0 .000000 0 0 0 0 C 3.4420049 1 .000000 0 .000000 0 1 0 0 -.1964 C 1.1970294 1 56.641236 1 .000000 0 2 1 0 -.1280 XX .9949193 1 89.708910 1 -178.211018 1 3 2 1 XX 1.0314086 1 90.561397 1 -179.649559 1 3 2 1 XX 1.0312117 1 91.796755 1 -178.745409 1 5 3 2 C 1.4082800 1 89.641007 1 1.183807 1 3 5 6 .0244 C 1.4046426 1 150.539338 1 118.976516 1 7 6 5 -.1065 C 1.3929953 1 120.068775 1 75.174986 1 8 7 6 -.1338 C 1.3962067 1 120.142186 1 -.010894 1 9 8 7 -.1217 C 1.3939876 1 119.995132 1 -.061412 1 10 9 8 -.1337 C 1.3932708 1 120.308968 1 -.013960 1 11 10 9 -.1064 H 1.0996732 1 120.271218 1 -179.971165 1 12 11 10 .1389 H 1.0995514 1 119.955001 1 179.985241 1 11 10 9 .1336 H 1.0991887 1 120.075223 1 179.756408 1 10 9 8 .1325 H 1.0996151 1 119.852421 1 179.928846 1 9 8 7 .1340 H 1.1002619 1 120.153389 1 -104.967368 1 8 7 6 .1387 H 1.0602610 1 179.663366 1 -32.668745 1 2 3 4 .2244 SUMMARY OF AM1 CALCULATION VERSION 6.00 C9 H8 Today AM1 NOINTER T=100000 LINEARITY CHECK HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 68.807359 KCAL ELECTRONIC ENERGY = -5708.507321 EV CORE-CORE REPULSION = 4448.209853 EV GRADIENT NORM = 8.420059 DIPOLE = .59447 DEBYE NO. OF FILLED LEVELS = 22 IONIZATION POTENTIAL = 9.060931 EV MOLECULAR WEIGHT = 116.162 SCF CALCULATIONS = 19 COMPUTATION TIME = 1 MINUTES AND 15.000 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 NOINTER T=100000 LINEARITY CHECK XX .0000000 0 .000000 0 .000000 0 0 0 0 C 3.5326280 1 .000000 0 .000000 0 1 0 0 -.1990 C 1.1976710 1 64.343847 1 .000000 0 2 1 0 -.1256 XX .9950910 1 89.718735 1 -179.799558 1 3 2 1 XX 1.0631774 1 90.499463 1 -179.548425 1 3 2 1 XX 1.0671355 1 93.240342 1 178.738851 1 5 3 2 C 1.4083877 1 89.614201 1 -1.067792 1 3 5 6 .0185 C 1.4028014 1 148.269348 1 120.465800 1 7 6 5 -.1030 C 1.3912395 1 120.347943 1 71.689079 1 8 7 6 -.1344 C 1.3993752 1 120.943731 1 -.065872 1 9 8 7 -.0594 C 1.4006745 1 118.564109 1 -.007479 1 10 9 8 -.1366 C 1.3922484 1 121.050539 1 .148925 1 11 10 9 -.1023 C 1.4796965 1 121.182156 1 179.957555 1 10 9 8 -.1804 H 1.1171995 1 111.396064 1 -.329014 1 13 10 9 .0825 H 1.1187774 1 110.236680 1 -120.707040 1 13 10 9 .0868 H 1.1188312 1 110.222303 1 120.041819 1 13 10 9 .0868 H 1.0998633 1 120.262222 1 179.778452 1 12 11 10 .1387 H 1.1004308 1 119.254943 1 -179.985301 1 11 10 9 .1326 H 1.1011481 1 119.402368 1 179.852623 1 9 8 7 .1328 H 1.1004635 1 119.741479 1 -108.339046 1 8 7 6 .1381 H 1.0595952 1 179.883562 1 -31.417881 1 2 3 4 .2240 From elewars@alchemy.chem.utoronto.ca Thu May 29 23:45:34 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id WAA03063; Thu, 29 May 1997 22:58:17 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id WAA18716 for chemistry@www.ccl.net; Thu, 29 May 1997 22:58:18 -0400 (EDT) Date: Thu, 29 May 1997 22:58:18 -0400 (EDT) From: "E. Lewars" Message-Id: <199705300258.WAA18716@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: BUYING A MONITOR--HELP! Hello, Please excuse this question since it's a little peripheral to comp chem, but i can't do comp chem without a monitor: my SGI monitor went kaput; who would sell a monitor for an SGI workstation (don't say SGI). Please send replies to me. Thanks. E. Lewars =======