From jyk@host11.lctn.u-nancy.fr Thu Jan 27 04:44:59 1994 Received: from arcturus.ciril.fr for jyk@host11.lctn.u-nancy.fr by www.ccl.net (8.6.4/930601.1506) id EAA25937; Thu, 27 Jan 1994 04:23:25 -0500 From: Received: from host11.lctn.u-nancy.fr by arcturus.ciril.fr with SMTP (1.37.109.8/16.2) id AA11694; Thu, 27 Jan 1994 10:23:08 +0100 Received: by host11.lctn.u-nancy.fr (AIX 3.2/UCB 5.64/4.03) id AA25013; Thu, 27 Jan 1994 10:21:16 +0100 Date: Thu, 27 Jan 1994 10:21:16 +0100 Message-Id: <9401270921.AA25013@host11.lctn.u-nancy.fr> To: chemistry@ccl.net, jamorskc@CHIMCN.UMontreal.CA, saxena@physics.purdue.edu Subject: Re: BIG Matrix Inversion I think that these two routines can be very useful to me. I would be glad if you send me the code by e-mail Thank you JYK. jyk@host11.lctn.u-nancy.fr From alex@baruch.saclay.cea.fr Thu Jan 27 05:44:52 1994 Received: from pamir.inria.fr for alex@baruch.saclay.cea.fr by www.ccl.net (8.6.4/930601.1506) id EAA26168; Thu, 27 Jan 1994 04:52:00 -0500 X400-Received: by /PRMD=inria/ADMD=atlas/C=fr/; Relayed; 27 Jan 94 10:51:58+0100 X400-Received: by /PRMD=cea/ADMD=atlas/C=FR/; Relayed; 27 Jan 94 11:46:39+0100 Date: 27 Jan 94 11:46:39+0100 From: "Alexandre MICU P16A" Message-ID: <9401271046.AA16598@baruch> To: CHEMISTRY@ccl.net Subject: bibliography suggestions wanted Dear Netters, Do anybody know about recent (more recent than 1988) papers comparing different basis sets at RHF level and with comments on the utility of the polarization and diffuse functions in hydrogen bonding calculations ? I would really appreciate a revue article. Thanks in advance ! Alexandre Micu From bob@bob.usuf2.usuhs.nnmc.navy.mil Thu Jan 27 09:46:29 1994 Received: from bob.usuf2.usuhs.nnmc.navy.mil for bob@bob.usuf2.usuhs.nnmc.navy.mil by www.ccl.net (8.6.4/930601.1506) id JAA27911; Thu, 27 Jan 1994 09:22:59 -0500 Received: by bob.usuf2.usuhs.nnmc.navy.mil; id AA01930; Thu, 27 Jan 1994 09:22:22 -0500 Date: Thu, 27 Jan 1994 09:22:22 -0500 From: Bob Williams Message-Id: <9401271422.AA01930@bob.usuf2.usuhs.nnmc.navy.mil> To: CHEMISTRY@ccl.net Subject: Re:bibliography suggestions Alexandre Micu writes: >Does anybody know about recent (more recent than 1988) papers >comparing different basis sets at RHF level and with >comments on the utility of the polarization and diffuse functions in >hydrogen bonding calculations ? We have one suggestion: A. F. Lowrey and R. W. Williams (1992) "Effects of hydration on scale factors for ab initio force constants III: supermolecules" J. Mol. Struct. (Theochem) 253, 57-72. Robert Williams From DSMITH@uoft02.utoledo.edu Thu Jan 27 10:45:11 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id KAA28896; Thu, 27 Jan 1994 10:19:06 -0500 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #3438) id <01H869CEEG6G000YGK@UOFT02.UTOLEDO.EDU>; Thu, 27 Jan 1994 10:14:54 EST Date: Thu, 27 Jan 1994 10:14:54 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Re: bibliography suggestions wanted To: alex@baruch.saclay.cea.fr Cc: chemistry@ccl.net Message-id: <01H869CEEPTM000YGK@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"alex@baruch.saclay.cea.fr" X-VMS-Cc: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT Alex: This might not be exactly what you want, since it is not a review article, but I am the editor for an ACS Symposium Series book entitled "Modeling the Hydrogen Bond." The symposium was last fall at the Chicago ACS meeting, and included talks on ab initio, DFT, semiempirical and molecular mechanics methods, as well as some other, not so routine, methods and applications. The book is due out sometime this spring. If you or anyone would like to be notified when the book is available or can be ordered, please send me email with you _non-electronic_ mailing address. I will pass all inquiries to the ACS Books division. Doug Douglas A. Smith Assistant Professor Department of Chemistry and member, Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From chp1aa@surrey.ac.uk Thu Jan 27 10:55:15 1994 Received: from sun2.nsfnet-relay.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.4/930601.1506) id KAA28969; Thu, 27 Jan 1994 10:30:13 -0500 Via: uk.ac.surrey; Thu, 27 Jan 1994 14:45:19 +0000 Via: central.surrey.ac.uk; Thu, 27 Jan 94 14:45:12 GMT Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA23874; Thu, 27 Jan 1994 14:45:10 GMT From: Mr Andrew D Allen Message-Id: <9401271445.AA23874@central.surrey.ac.uk> Subject: Forcefield conversions To: chemistry@ccl.net Date: Thu, 27 Jan 94 14:45:10 GMT Mailer: Elm [revision: 70.85] I could not reply directly to so I am replying to the net... > Folks, > > Does anyone out there have routines that do a reasonable conversion between > atom types in different MM force fields. I'm particularly interested in > baing able to take files that Sybyl puts out and convert them to something > that CHARMm can read. > Try this... Title: A general approach for atom-type assignment and the interconversion of molecular structure files.. Authors: T. J. O'Donnell, Shashidhar N. Rao, Konrad Koehler, Yvonne C. Martin, Beverly Eccles. Abstract: In molecular modeling projects which require the use of several different computer programs, one encounters problems in sharing data between programs. One difficult problem is the conversion of atom types from one program's definition to another. A second problem in the conversion of a polymer, such as a protein or polynucleotide molecule, from a "general" program, which understands molecules as a collection of atoms, to a polymer program, which understands molecules as a collection of molecular fragments stored in some library. We describe here a new method by which atom, types are deduced from the environment of each atom. We use the Daylight Chemical Information Systems library of programs to deduce the atom types, based only on atomic symbol, connectivity and formal charge of each atom in the molecule. We also describe a method by which the polypeptide nature and sequence of a molecule can be deduced from minimal information about the atoms in the molecule. We have written a computer program which demonstrates this method. This program deduces atoms types for AMBER, GRIN/GRID, CHARMm, and ALOGP. It will also produce input files for the AMBER/PREP fragment library preparation program. Keywords: Atom type conversions, SMILES, Daylight software. Source: J. Comp. Chem, (1991), 12:2, 209 - 214. Hope this is of use. Andy. ################################################################################ Structural and Computation Chemistry Group, chp1aa@uk.ac.surrey - JANET. Department of Chemistry, phone +44(483)-300800-2632. University of Surrey, fax +44(483)-300803. Guildford, Surrey, GU2 5XH, UK. fpt 131.227.110.2 ################################################################################ From kreidler@clio.rz.uni-duesseldorf.de Thu Jan 27 11:45:14 1994 Received: from clio.rz.uni-duesseldorf.de for kreidler@clio.rz.uni-duesseldorf.de by www.ccl.net (8.6.4/930601.1506) id LAA29901; Thu, 27 Jan 1994 11:33:31 -0500 Received: by clio.rz.uni-duesseldorf.de (5.64/10.0) id AA03314; Thu, 27 Jan 94 17:33:04 +0100 From: kreidler@clio.rz.uni-duesseldorf.de (Kay Kreidler) Message-Id: <9401271633.AA03314@clio.rz.uni-duesseldorf.de> Subject: thermal energy To: chemistry@ccl.net (Theochem-Liste) Date: Thu, 27 Jan 1994 17:33:04 +0100 (MET) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 414 Dear Netters! I have a question about the thermal energy, concerning rotational barriers. How can you calculate this energy in dependance of the absolute temperature? Some people told me it must be E = 3/2 * RT for a non-linear molecule, but this does't fit to experimental data (Ethane has a rotational barriere of approx. 3 kcal/mol and 3/2 * RT would be only 0.89 kcal/mol for T=298K). Any suggestions? Kay. From admiraal@bio.vu.nl Thu Jan 27 11:55:33 1994 Received: from star.cs.vu.nl for admiraal@bio.vu.nl by www.ccl.net (8.6.4/930601.1506) id LAA29826; Thu, 27 Jan 1994 11:27:47 -0500 Received: from balaena.bio.vu.nl by star.cs.vu.nl id aa17487; 27 Jan 94 17:27 MET Received: by balaena.bio.vu.nl (4.1/SMI-4.1) id AA01733; Thu, 27 Jan 94 17:27:32 +0100 From: Alexander Admiraal Message-Id: <9401271627.AA01733@balaena.bio.vu.nl> Subject: info perturbation modelling organic molec. To: CHEMISTRY@ccl.net Date: Thu, 27 Jan 1994 17:27:31 +0100 (MET) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Content-Length: 558 Hello, I need information on using perturbuation theory (? I don't know if this is the correct name) for modelling interactions between organic molecules. To be more specific, interaction is between a large organic molecule, which serves as a kind of model 'enzyme', and a smaller 'substrate'. Most work that I have done is molecular modeling use force fields, so I need some basic references/books which can introduce me to the mathematic concepts behind it, and some example studies. If there is interest I will summarize to the list. Thanks, Alex From jamorskc@CHIMCN.UMontreal.CA Thu Jan 27 12:45:25 1994 Received: from condor.CC.UMontreal.CA for jamorskc@CHIMCN.UMontreal.CA by www.ccl.net (8.6.4/930601.1506) id LAA00371; Thu, 27 Jan 1994 11:49:02 -0500 Received: from chims1.CHIMCN.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA22925 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Thu, 27 Jan 1994 11:46:41 -0500 Received: by chims1.CHIMCN.UMontreal.CA (930416.SGI/5.17) id AA15600; Thu, 27 Jan 94 11:46:42 -0500 From: jamorskc@CHIMCN.UMontreal.CA (Jamorski Christine) Message-Id: <9401271646.AA15600@chims1.CHIMCN.UMontreal.CA> Subject: BIG Matrix Inversion Over To: chemistry@ccl.net (Computer Chemistry List) Date: Thu, 27 Jan 1994 11:46:42 -0500 (EST) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 217 Hello, I find an algorithm to resolve my problem X = A**(-1)* B where A**(-1) is 5000*5000 matrix...!!! We are going to use the Conjugated Gradient Method of Numerical Recipes. Thank to everyone! Christine From Patrick.Bultinck@rug.ac.be Thu Jan 27 13:01:50 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.4/930601.1506) id LAA00344; Thu, 27 Jan 1994 11:46:19 -0500 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA25256 (5.65c/IDA-1.4.4 for ); Thu, 27 Jan 1994 17:45:53 +0100 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA23779; Thu, 27 Jan 94 17:43:23 +0100 Date: Thu, 27 Jan 1994 17:43:22 +0100 (MET) From: Patrick Bultinck Subject: H-bond strength To: CHEMISTRY@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 759 Dear Netters, Does anyone know of a reference in which the strength of the internal H-bond in the g'Gt structure of ethylene glycol (HOCH2CH2OH), was calculated. I am trying to get some information on this subject through my ab initio calculations, but would like to compare my results with results obtained by others, using ab initio techniques, semi-empirical , MM or whatever. Also, if somebody knows of any experimental facts, or references on experiments which give me the information required, please mail me the reference. I am not simulating any solvent, so my calculations refer to the gas-phase... Thanks in advance, Patrick Bultinck Lab. for General and Inorganic Chemistry University of Ghent Belgium E-mail : Patrick.Bultinck@rug.ac.be From koyanagi@watsci.uwaterloo.ca Thu Jan 27 13:45:03 1994 Received: from watserv1.uwaterloo.ca for koyanagi@watsci.uwaterloo.ca by www.ccl.net (8.6.4/930601.1506) id NAA02758; Thu, 27 Jan 1994 13:38:22 -0500 Received: from watsci.uwaterloo.ca by watserv1.uwaterloo.ca with SMTP id ; Thu, 27 Jan 94 13:38:11 -0500 Received: by watsci.uwaterloo.ca (931110.SGI/931108.SGI.ANONFTP) for @watserv1.uwaterloo.ca:CHEMISTRY@ccl.net id AA08535; Thu, 27 Jan 94 13:38:08 -0500 From: koyanagi@watsci.uwaterloo.ca (Greg Koyanagi) Message-Id: <9401271838.AA08535@watsci.uwaterloo.ca> Subject: RYSROT problem summary To: CHEMISTRY@ccl.net Date: Thu, 27 Jan 94 13:38:07 EST X-Mailer: ELM [version 2.3 PL11] Dear netters, Thanks to all who replied to my problem. However this was, unfortunately not a case of more is better. Pg 93 of the g92 manual states that 2,000,000 words is sufficient for up to 110 basis functions and 16 atoms. The limit of 2,800,000 was the most a user on our system is (on average) supposed to take when the system is loaded with jobs (as it usually is). The word from Gaussian is: =========================================================== Dr. Koyanagi, The Rys algorithm is a quadrature method and requires the roots to a one dimensional polynomial on the region (0.0,1.0). This error occurs when the root finding code fails to find appropriate roots. It is quite un-common and is a perverse combination or coefficients which are responsible. I am re-running your case to make sure I understand where it is failing. With Gaussian 92 I am not sure there is much we can do but I will see a minor tweak is helpful. Doug Fox help@gaussian.com Greg, I have run the test case you sent, using the geometry in the OPT input and run an MP2 FREQ on my HP system here without problem. This may be an SGI specific problem. I will send a copy of this to SGI for confirmation. Doug Fox help@gaussian.com ======================================================= Which doesn't suprise me because we've been experiencing O/S problems for the last 5-6 weeks. Which I may as well ask about that as well: Has anyone (on an R3000 SGI, O/S 4.0.5) experienced problems where the O/S after a time, does not release memory back to the user programs? After about ten days of operation the System Activity Reporter will show a steady drop of FREE MEMORY until there is about slightly less than 2Megs and then swapping takes over in a big way. I ask this here in this forum because ~95% of the CPU time on our system goes to ab initio computations. Greg Koyanagi koyanagi@watsci.uwaterloo.ca Department of Chemistry 519-885-1211x6388 Universtiy of Waterloo Waterloo, Ontario, CANADA N2L 3G1 From mes@atlas.chemistry.uakron.edu Thu Jan 27 16:44:56 1994 Received: from atlas.chemistry.uakron.edu for mes@atlas.chemistry.uakron.edu by www.ccl.net (8.6.4/930601.1506) id QAA04676; Thu, 27 Jan 1994 16:27:09 -0500 Received: by atlas.chemistry.uakron.edu (4.1/SMI-4.1) id AA18011; Thu, 27 Jan 94 16:30:46 EST Date: Thu, 27 Jan 1994 16:24:01 -0500 (EST) From: Mary Ellen Scott Subject: High Energy Physics To: chemistry@ccl.net In-Reply-To: <199401271805.NAA00238@krakow.ccl.net> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Netters, > There is a very interesting discussion going on in the Young Scientists' Network on the future of "The Future of High Energy Physics", and the US House of Representatives hearing on this issue, and related employment opportunities in this and related areas. To find out more about it, retrieve the file: young-scientists-network, >from CCL archives. You can do it by sending a message: > select chemistry > get info/academic-lists/young-scientists-network > quit > to MAILSERV@ccl.net > or you can retrieve it via gopher/anon-ftp from www.ccl.net. Mary Ellen From m10!aefrisch@uunet.UU.NET Thu Jan 27 17:02:06 1994 Received: from relay1.UU.NET for m10!aefrisch@uunet.UU.NET by www.ccl.net (8.6.4/930601.1506) id QAA04713; Thu, 27 Jan 1994 16:33:10 -0500 Received: from spool.uu.net (via LOCALHOST) by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwasc11394; Thu, 27 Jan 94 16:33:08 -0500 Message-Id: <9401272133.AAwasc11394@relay1.UU.NET> Received: from m10.UUCP by uucp1.uu.net with UUCP/RMAIL (queueing-rmail) id 163124.5326; Thu, 27 Jan 1994 16:31:24 EST Received: by m10.gaussian.com; Thu, 27 Jan 94 16:27:46 EST Date: Thu, 27 Jan 94 16:27:46 EST From: m10!aefrisch@uunet.UU.NET (AEleen Frisch) Subject: Re: How to get Hessian (in Gamess's format) from Gaussian-92? To: chemistry@ccl.net In-Reply-To: , Wed, 26 Jan 94 15:01 CST Dear Netters: We are having problems getting the hessian in gamess format from gaussian92. We used the option Punch=Deriv,Gamess. According to the manual the keyword Deriv will give the energy and the first and second derivatives, however we are having trouble understanding the format that it gives. There is currently no way to get the Hessian in Gamess format. Punch=Gamess requests Gamess input, and Punch=Deriv requests derivative info, but there is no interaction between the two (i.e., the derivatives won't be output in Gamess format. The output from Punch=Deriv is in lower triangular order (3D20.10 format). ------- From slee@ccl.net Thu Jan 27 17:13:24 1994 Received: from mail.uunet.ca for slee@ccl.net by www.ccl.net (8.6.4/930601.1506) id QAA04636; Thu, 27 Jan 1994 16:24:30 -0500 Received: from hyper by mail.uunet.ca with UUCP id <54187(3)>; Thu, 27 Jan 1994 16:22:52 -0500 Received: by hyper.hyper.com (920330.SGI/890607.SGI) (for ccl.net!chemistry) id AA11509; Thu, 27 Jan 94 16:05:56 -0500 From: slee@ccl.net (Thomas Slee) Message-Id: <9401272105.AA11509@hyper.hyper.com> Subject: HyperChem Announcement To: chemistry@ccl.net Date: Thu, 27 Jan 1994 16:05:56 -0500 X-Mailer: ELM [version 2.3 PL9] Hypercube Inc. today announced that it has negotiated a mutual release >from its License Agreement with Autodesk Inc. The release returns the sales and marketing rights for HyperChem, which had been held by Autodesk, to Hypercube. HyperChem is Hypercube's flagship molecular modeling product. The mutual release is effective immediately. Autodesk will continue to sell HyperChem Release 3 for a short interim period. Hypercube should begin shipping its new release of HyperChem within 60 days, and it is expected to be sold through the same channels. "We are really excited about getting our products back," said Dr. Neil Ostlund, founder and CEO of Hypercube. "Autodesk helped us get started as a scientific software company, but their focus is really on Computer Automated Design (CAD). We recently launched a companion product to HyperChem called ChemPlus; its success helped convince me that it now makes more sense for us to market our own products." As a result of the new arrangement, Hypercube Inc. will be expanding its range of products and the range of platforms that are supported. The full Press Release can be retrieved from CCL archives by sending a message: select chemistry get info/software-packages/hypercube.note quit to MAILSERV@ccl.net or use the gopher/anon-ftp/mosaic to access this file on www.ccl.net From jstewart@fujitsu.fai.com Thu Jan 27 18:45:34 1994 Received: from mail.barrnet.net for jstewart@fujitsu.fai.com by www.ccl.net (8.6.4/930601.1506) id SAA06522; Thu, 27 Jan 1994 18:26:53 -0500 Received: from fujitsu1.fai.com by mail.barrnet.net (5.67/1.37) id AA17104; Thu, 27 Jan 94 15:26:53 -0800 Received: by fujitsu.fai.com (4.1/SMI-4.1) id AA21007; Thu, 27 Jan 94 08:48:22 PST Date: Thu, 27 Jan 94 08:48:22 PST From: jstewart@fujitsu.fai.com (Dr. James Stewart) Message-Id: <9401271648.AA21007@fujitsu.fai.com> To: chemistry@ccl.net Subject: Re: Difficult optimization in MOPAC I thank everyone who sent me suggestions on how to optimize the geometry of C6H5-COO radical using RHF techniques. The best suggestion was given by Dr John McKelvey. His solution to the problem is given in the following ARC file from MOPAC 93. The GNORM was reduced to below the pre-specified limit of 0.01, which is definitive proof of the validity of the optimization. About 5-7 days had been spent on attempting the optimization, without any success. Within a day of posting the problem, I had received the correct answer. This demonstrates the usefulness of the Net, and the skill of its users. Jimmy Stewart SUMMARY OF PM3 CALCULATION MOPAC 93.00 C7 H5 O2 Thu Jan 27 09:28:47 1994 GNORM=0.01 GRADIENTS PRECISE PM3 SHIFT=50 EF C.I.=(3,2) C6H5-COO(.) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -10.726466 KCAL = -44.87954 KJ ELECTRONIC ENERGY = -6178.829220 EV STATE: DOUBLET B2 CORE-CORE REPULSION = 4687.367953 EV GRADIENT NORM = 0.009496 DIPOLE = 4.39069 DEBYE SYMMETRY: C2v NO. OF FILLED LEVELS = 22 AND NO. OF OPEN LEVELS = 1 CONFIGURATION INTERACTION WAS USED IONIZATION POTENTIAL = 10.354278 EV HOMO (SOMO) LUMO (EV) = -10.439 ( -7.018) -0.921 MOLECULAR WEIGHT = 121.115 SCF CALCULATIONS = 17 COMPUTATION TIME = 12 MINUTES AND 10.633 SECONDS FINAL GEOMETRY OBTAINED CHARGE GNORM=0.01 GRADIENTS PRECISE PM3 SHIFT=50 EF C.I.=(3,2) C6H5-COO(.) C 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0 -0.0563 C 2.78147112 1 0.0000000 0 0.0000000 0 1 0 0 -0.1536 C 1.39164098 1 60.0624509 1 0.0000000 0 1 2 0 -0.1172 C 1.39164180 1 60.0622252 1 179.9992100 1 1 2 3 -0.1172 C 1.39738087 1 60.0816056 1 -0.0001412 1 2 1 3 -0.0343 C 1.39737820 1 60.0816087 1 -179.9989763 1 2 1 3 -0.0343 H 1.09548486 1 179.9966649 1 -103.5372856 1 1 2 3 0.1071 H 1.09537441 1 120.0286616 1 -179.9985171 1 3 1 2 0.1124 H 1.09537460 1 120.0285221 1 179.9985854 1 4 1 2 0.1124 H 1.09678871 1 120.1471184 1 179.9997238 1 5 2 1 0.1195 H 1.09678839 1 120.1472596 1 -179.9983554 1 6 2 1 0.1195 C 1.47024274 1 179.9997536 1 3.4455962 1 2 1 3 0.4514 O 1.26492843 1 130.2209371 1 -179.9902413 1 12 2 5 -0.2548 O 1.26492930 1 130.2194911 1 0.0089828 1 12 2 5 -0.2548 From billg%scg.@@ccl.net Thu Jan 27 22:45:00 1994 Received: from mail.barrnet.net for billg%scg.@@ccl.net by www.ccl.net (8.6.4/930601.1506) id WAA08525; Thu, 27 Jan 1994 22:41:48 -0500 Received: from fujitsu1.fai.com by mail.barrnet.net (5.67/1.37) id AA18612; Thu, 27 Jan 94 19:41:34 -0800 Received: from scg.scg.fai.com by fujitsu.fai.com (4.1/SMI-4.1) id AA10706; Thu, 27 Jan 94 19:41:13 PST Received: by scg.scg.fai.com (4.1/SMI-4.1) id AA05161; Thu, 27 Jan 94 19:41:51 PST Date: Thu, 27 Jan 94 19:41:51 PST From: billg@scg.fai.com (Marketing) Message-Id: <9401280341.AA05161@scg.scg.fai.com> To: admiraal@bio.vu.nl Subject: Perturbational MO References Cc: chemistry@ccl.net >I need information on using perturbuation theory (? I don't >know if this is the correct name) >for modelling interactions between organic molecules. >Thanks, Alex Here are three references on the subject of perturbational molecular orbital (PMO) theory. 1) Dewar, M. J. S., "The Molecular Orbital Theory of Organic Chemistry"; McGraw--Hill: New York, 1969. 2) Fukui, K. Acc. Chem. Res., 1971, vol. 4, p. 57. 3) Fleming, I. Frontier Orbitals and Organic Chemical Reactions"; Wiley-Interscience: London. I believe there is also a good reference by L. Salem which I cannot recall. PMO theory had its halcyon days about 20 years ago before computational chemistry codes and platforms were widely available. Today variational semiempirical (e.g., MNDO PM3, etc.) codes are often used instead since they can locate transition states (at least in principle) and even entire reaction pathways. Yet, for sheer insight into many types of concerted reactions, PMO theory offers a lot of bang for the buck! ********************************************************************* * William A. Glauser, Ph.D. | Internet: billg@scg.fai.com * * Computational Chemist | Voice: (610) 436-8125 * * SuperComputer Group | FAX: (610) 430-1526 * * Fujitsu America, Inc. |-----------------------------------* * 1564 McDaniel Drive | * * West Chester, PA 19380 | * *********************************************************************