From h9290218@hkusub.hku.hk Tue Apr 11 04:58:46 1995 Received: from hkusub.hku.hk for h9290218@hkusub.hku.hk by www.ccl.net (8.6.10/930601.1506) id EAA10602; Tue, 11 Apr 1995 04:55:17 -0400 Received: from hkusua.hku.hk by hkusub.hku.hk (4.1/SMI-4.1) id AA05662; Tue, 11 Apr 95 16:58:04 HKT Received: by hkusua.hku.hk (5.0/SMI-SVR4) id AA09683; Tue, 11 Apr 1995 16:53:08 +0800 From: h9290218@hkusub.hku.hk (Danny Yau) Message-Id: <9504110853.AA09683@hkusua.hku.hk> Subject: order parameter of bcc lattice To: chemistry@ccl.net Date: Tue, 11 Apr 1995 16:53:07 +0800 (HKT) Cc: h9290218@hkusub.hku.hk (Danny Yau) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 626 Dear Netters: I would like to calculate the order parameter of body-centre-cubic lattice(bcc). Is it the same calculation as face-centre-cubic lattice from Allen's Text book? What is the reciprocal lattice vector of bcc? For fcc the vector is (2*N)^(1/3)*pi/L. I got the vector of bcc is (4*N)^(1/3)*pi/L, but I cannot get unity in a bcc perfect lattice. I am very appreciated if anyone could provide any idea for the above subject. Best wishes, -- Danny Yau email: h9290218@hkuxa.hku.hk Department of chemistry, or h9290218@hkusub.hku.hk The university of Hong Kong. From heelisp@delta.newi.ac.uk Tue Apr 11 05:58:50 1995 Received: from delta for heelisp@delta.newi.ac.uk by www.ccl.net (8.6.10/930601.1506) id FAA10862; Tue, 11 Apr 1995 05:46:17 -0400 From: Date: Tue, 11 Apr 1995 10:44:57 +0100 Message-Id: <95041110445687@delta.newi.ac.uk> To: CHEMISTRY@ccl.net Subject: PDB files, residue solvent exposure X-VMS-To: SMTP%"CHEMISTRY@ccl.net" Dear CCL chemists, Does anyone know of a program that can analyse a Brookhaven PDB file and determine the degree of exposure of a particular residue to the surrounding solvent and/or measure the effective dielectric constant of its environment. I will summarise for the net if I receive useful replies. Paul Heelis Heelisp@newi.ac.uk North East Wales Institute UK From darryl@om3.ch.umist.ac.uk Tue Apr 11 08:13:48 1995 Received: from nessie.mcc.ac.uk for darryl@om3.ch.umist.ac.uk by www.ccl.net (8.6.10/930601.1506) id IAA11861; Tue, 11 Apr 1995 08:09:56 -0400 Received: from om3.ch.umist.ac.uk (actually trigger.ch.umist.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Tue, 11 Apr 1995 13:09:48 +0100 Received: by om3.ch.umist.ac.uk (940406.SGI/) for chemistry%ccl.net@nessie.mcc.ac.uk id AA06204; Tue, 11 Apr 95 13:23:20 +0100 Date: Tue, 11 Apr 1995 13:23:20 +0100 (BST) From: Darryl Ellson Sender: Darryl Ellson Reply-To: Darryl Ellson Subject: Thanks To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII In response to my query about hyperfine coupling, I'd like to thank the following for their useful input. Subhas Chakravorty James W. Gauld Fernando Villa. Frederick Bennett Jim Snyder Waegner Thomas Ernest Davidson. And most notably the following two people for their help. Lief Eriksson Abby Parril I will forward a summary of my responses shortly. Again, many thanks to all who contacted me. Darryl A. Ellson |_o_| []=(_)=[] Hill 1 : Schumacher 0 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Darryl A. Ellson - Dept. Chemistry, UMIST, Manchester. M60 1QD Molecular Simulation & Design Laboratory Tel: 061-236-3311 x4476 Fax: 061-236-7677 E-mail: darryl@trigger.ch.umist.ac.uk ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From darryl@om3.ch.umist.ac.uk Tue Apr 11 08:43:49 1995 Received: from nessie.mcc.ac.uk for darryl@om3.ch.umist.ac.uk by www.ccl.net (8.6.10/930601.1506) id IAA12449; Tue, 11 Apr 1995 08:34:12 -0400 Received: from om3.ch.umist.ac.uk (actually trigger.ch.umist.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Tue, 11 Apr 1995 13:33:25 +0100 Received: by om3.ch.umist.ac.uk (940406.SGI/) for chemistry%ccl.net@nessie.mcc.ac.uk id AA06249; Tue, 11 Apr 95 13:46:56 +0100 Date: Tue, 11 Apr 1995 13:46:56 +0100 (BST) From: Darryl Ellson Sender: Darryl Ellson Reply-To: Darryl Ellson Subject: Vincenzo Barone To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII I'm sorry to take up valuable bandwidth with such a request, but I need to contact Vincenzo Barone of Universita Federico II, Napoli Italy. If anyone has a contact number or e-mail I would greately appreciate it. Also if anyone has e-mail adresses of his collaborators on J.Chem.Phys 102 (1) 1995 pp384-393,--- Carlo Adamo or Alsessandro Fortunelli, they would be much appreciated. Many Thanks. |_o_| []=(_)=[] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Darryl A. Ellson - Dept. Chemistry, UMIST, Manchester. M60 1QD Molecular Simulation & Design Laboratory Tel: 061-236-3311 x4476 Fax: 061-236-7677 E-mail: darryl@trigger.ch.umist.ac.uk ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From h9290218@hkusub.hku.hk Tue Apr 11 08:58:51 1995 Received: from hkusub.hku.hk for h9290218@hkusub.hku.hk by www.ccl.net (8.6.10/930601.1506) id IAA12533; Tue, 11 Apr 1995 08:40:38 -0400 Received: from hkusua.hku.hk by hkusub.hku.hk (4.1/SMI-4.1) id AA20357; Tue, 11 Apr 95 20:43:36 HKT Received: by hkusua.hku.hk (5.0/SMI-SVR4) id AA13603; Tue, 11 Apr 1995 20:38:37 +0800 From: h9290218@hkusub.hku.hk (Danny Yau) Message-Id: <9504111238.AA13603@hkusua.hku.hk> Subject: fcc lattice of binary hard sphere mixture To: chemistry@ccl.net Date: Tue, 11 Apr 1995 20:38:35 +0800 (HKT) Cc: h9290218@hkusub.hku.hk (Danny Yau) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 1009 Dear Netters: I would like to investigate the liquid-solid transition state of binary hard sphere mixture by using order parameter in Monte-Carlo simulation. I need a perfect fcc lattice of binary hard sphere mixture for my starting configuration. In Allen's text book, it only provide the fcc perfect lattice in pure component. It work ok in binary mixture if the reduced density is low(e.g. 0.2). But overlap is occured when reduced density is getting high such as 0.9. That what I need in the phase transition density of binary mixture. Would anyone has that kind of program to create the perfect face-centre-cubic lattice of binary mixture(i.e. two different size of the particles,such as NaCl, KCl) in high density? Would you please send this program to me or give me any idea to get them? Thank in advance for any responds. Best wishes, -- Danny Yau email: h9290218@hkuxa.hku.hk Department of chemistry, or h9290218@hkusub.hku.hk The university of Hong Kong. From byw@novo.dk Tue Apr 11 09:13:49 1995 Received: from sentry.novo.dk for byw@novo.dk by www.ccl.net (8.6.10/930601.1506) id JAA12860; Tue, 11 Apr 1995 09:04:21 -0400 Received: from bisse.novo.dk by sentry.novo.dk; (5.65/1.1.8.2/28Sep94-0345PM) id AA02542; Tue, 11 Apr 1995 15:04:42 +0200 Received: by bisse.novo.dk (931110.SGI/930416.SGI) for @sentry.novo.dk:chemistry@ccl.net id AA08779; Tue, 11 Apr 95 15:04:20 +0200 Date: Tue, 11 Apr 95 15:04:20 +0200 From: byw@novo.dk (Robert Bywater) Message-Id: <9504111304.AA08779@bisse.novo.dk> To: chemistry@ccl.net Subject: molecular shape and surfaces Seongbin Park asks : >I am looking for references about measure for surface complementarity >between two molecules, especially protein/protein (or protein/ligand) >Could anyone kindly give me such information ? Since others may also be interested in this, I am sending my reply to him over the net. There are many methods for studying surface shape and complementarity, but the one I favour is the method of shape descriptors based on spherical harmonics. Here are some key references to publications in this field. Leicester S.E., Finney J.L., and Bywater R.P., Description of molecular surface shape using Fourier descriptors. J. Mol. Graph. (~1988~) {\bf 6} 104-108. Leicester S.E., Finney J.L. and Bywater R.P., A quantitative representation of molecular surface shape i) Theory and development of the method. {\em J. Math. Chem.} (~1994~) {\bf 16} 315-341. Leicester S.E., Finney J.L. and Bywater R.P., A quantitative representation of molecular surface shape ii) Protein classification using Fourier descriptors and classical scaling. {\em J. Math. Chem.} (~1994~) {\bf 16} 343-365. Max N.L. \& Getzoff E.D., Spherical harmonic molecular surfaces. IEEE Comput. Graphics Appl. (~1998~) {\bf 8} 42-50. Duncan B.S. \& Olson A.J., Approximation and Characterization of Molecular Surfaces {\em Biopolymers} (~1993~) {\bf 33} 219-229. The `shape' method gives a purely geometric description of molecular surface shape, but there is more in store - watch out for new developments that will alow the inclusion of charge and `hydrophobicity' in the determination of surface complentarity being developed by myself and colleagues. More info on this in about 1/2 a year from now. regards Robert Bywater ****************************** * * * Robert Bywater * * * * Biostructure Department * * NOVO NORDISK A/S * * * * DK-2880 BAGSVAERD Denmark * * * * email byw@novo.dk * * fax :: +45 4442 1400 * ****************************** From MOSES@cmchem.chem.cmu.edu Tue Apr 11 09:58:50 1995 Received: from cmchem.chem.cmu.edu for MOSES@cmchem.chem.cmu.edu by www.ccl.net (8.6.10/930601.1506) id JAA13380; Tue, 11 Apr 1995 09:50:21 -0400 Date: Tue, 11 Apr 1995 9:49:35 -0400 (EDT) From: "D.J. Moses" To: chemistry@ccl.net CC: MOSES@cmchem.chem.cmu.edu Message-Id: <950411094935.20e01d29@cmchem.chem.cmu.edu> Subject: G94 versions >Anthony J. Dyson writes: > >I don't see VAX/VMS amongst the list of current or proposed platforms for >Gaussian94. Why is this so? We ourselves use the unix version, but the >fact that a VMS version is not promised has meant that our associates in >the Chemistry department are refusing to share the cost of the license >upgrade this time. Does anyone know why Gaussian seems to be moving off >VMS platforms? > > Gaussian, Inc. strives to make its software available on a wide range of platforms. Our initial release of Gaussian 94 included those that we were able to validate at release time, and was not an indication that these are the only platforms we intend to support. For current and reliable information regarding Gaussian, it is always best to contact contact us directly. We will be happy to answer any questions that you may have. Yours Sincerely, David Moses Phone: 412-279-6700 Fax: 412-279-2118 email: info@gaussian.com ----- From PA13808%UTKVM1.BITNET@phem3.acs.ohio-state.edu Tue Apr 11 11:43:58 1995 Received: from phem3 for PA13808%UTKVM1.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.10/930601.1506) id LAA16664; Tue, 11 Apr 1995 11:39:57 -0400 From: Received: from UTKVM1.BITNET (PA13808@UTKVM1) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HP7MCBC61C98R513@phem3.acs.ohio-state.edu>; Tue, 11 Apr 1995 11:39:36 EDT Date: 11 Apr 95 11:06 LCL Subject: BITNET mail follows To: CHEMISTRY@ccl.net Message-id: <01HP7MCBC61E98R513@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT A number of researchers have reported problems with ab initio calculations such as unrealistic charges, large changes on changing the method( Basis set or inclusion of correlation by diff methods, lack of convergence etc). It is POSSIBLE that these problems all have a common source, namely the existence of low lying virtual orbitals. This canlead to a different order in the eigenvalues from one iteration to another and since most programs use the aufbau principle to fill up the MOs the type of MOS occupied can change during the calculation.This can be common in systems containing metal atoms wwith unfilled D orbitals or when 3D and 4S have similar energies. In the case of molecules with lowlying unoccupied MOs such as nitro compounds a small basis set can give an incorrect ground state at the HF level and then of course will also give nonsense on going to MP2 level. One needs to look at the occupied MOs from iteration to iteration to see if a) the correct MOs are occupied and b) whether there is a switch between occ and unocc MOs between diff calculations. If there is you have to remedy the situation by freezing the occupati ion numbers or use some shift parameter to separate the energies of the occupied MOs from the unocupied ones. This used to be explained in earlier Gaussian manuals eg G90 so I assume there is something on it in the later versions. John E. Bloor(UTK TENN) From thomas_w@btm2x2.mat.uni-bayreuth.de Tue Apr 11 11:58:52 1995 Received: from btr0x1.hrz.uni-bayreuth.de for thomas_w@btm2x2.mat.uni-bayreuth.de by www.ccl.net (8.6.10/930601.1506) id LAA17040; Tue, 11 Apr 1995 11:56:18 -0400 Received: from btm2x2.mat.uni-bayreuth.de by btr0x1.hrz.uni-bayreuth.de (4.1/btr0x1 (UBTGW/btr0x1-2.4.7)) id AA03645; Tue, 11 Apr 95 16:18:53 +0200 Received: by btm2x2.mat.uni-bayreuth.de (4.1/SMI-4.1) id AA24478; Tue, 11 Apr 95 16:18:31 +0200 Date: Tue, 11 Apr 95 16:18:31 +0200 From: thomas_w@btm2x2.mat.uni-bayreuth.de (Thomas Wieland) Message-Id: <9504111418.AA24478@btm2x2.mat.uni-bayreuth.de> To: chemistry@ccl.net Subject: New release of the structure generator MOLGEN MOLGEN - automatic structure elucidation in chemistry The program system MOLGEN is devoted to the computation of all structural formulae (= connectivity isomers) that correspond to a prescribed brutto formula together with optional further conditions (e.g. prescribed and forbidden substructures). MOLGEN provides an efficient, portable and inexpensive tool for molecular structure elucidation in science and education. The system consists of several components: - A generator for all connectivity isomers - A graphical molecule editor and 2D-display - A display for 3D-placements using an energy optimization MM2, and - A generator for all configurational isomers as well as their spatial realizations. Pursuing advanced programming techniques, MOLGEN is available on different computing platforms: IBM OS/2, MS WINDOWS and SUN Motif versions are available now. Ask for APPLE, IBM-RS6000 and DEC ALPHA AXP versions, as well. A native DOS version is also available. For any further information and free demo versions, take a look at http://btm2xd.mat.uni-bayreuth.de/molgen or write to: molgen@btm2x2.mat.uni-bayreuth.de. Thomas Wieland +---------------+ Dipl. Math. |+---- +----+| Lehrstuhl II f. Mathematik |\ \ | || Universitaet Bayreuth | \ \ | || | \ \ | || 95440 Bayreuth | \ \\ || Germany | \ \\ || Tel. +49 (921) 553386 | \ \\ || Fax +49 (921) 553385 | \-------|| +---------------+ From bennett@ubaclu.unibas.ch Tue Apr 11 12:14:40 1995 Received: from swiba9.unibas.ch for bennett@ubaclu.unibas.ch by www.ccl.net (8.6.10/930601.1506) id MAA17156; Tue, 11 Apr 1995 12:01:45 -0400 Received: from balu.urz.unibas.ch by swiba9.unibas.ch with SMTP (PP); Tue, 11 Apr 1995 18:01:25 +0200 Received: from [131.152.105.87] (jm1051.chemie.unibas.ch) by ubaclu.unibas.ch (PMDF V4.3-7 #7496) id <01HP7ZN3TJBK8WWADS@ubaclu.unibas.ch>; Tue, 11 Apr 1995 18:00:58 +0200 Date: Tue, 11 Apr 1995 17:05:16 +0100 From: bennett@ubaclu.unibas.ch (Frederick Bennett) Subject: G94 Accurate Methods ? To: chemistry@ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Hello everyone, like everyone else I have received some announcements regarding the release of G94. I also received a very nice brochure today in the mail that I had requested for further information. Unfortunately it didn't provide any substantial details on my query. G94 has automated some "high accuracy methods" such as G1, G2 and G2(MP2) all of which I am aware of. What I am not fimilar with is the complete basis set methods (CBS) called CBS-4, CBS-q. CBS-Q and CBS-APNO. I presume it has something to do with the work that Dunning and the rest of the people at pnl have been working on, but does anyone have any futher details on these methods in particular. A reference would be excellent. Ciao Fred ====================================================== Papernet Address : Frederick R. Bennett Institute for Physical Chemistry Klingelbergstrasse 80 CH-4056 Basel Switzerland Mouthnet Address : [41]-(61)-267-3821 Internet Address : bennett@ubaclu.unibas.ch ====================================================== From srheller@nalusda.gov Tue Apr 11 15:13:54 1995 Received: from cliff.nalusda.gov for srheller@nalusda.gov by www.ccl.net (8.6.10/930601.1506) id PAA21117; Tue, 11 Apr 1995 15:01:16 -0400 Received: from origin.nalusda.gov by cliff.nalusda.gov (4.1/SMI-4.1) id AA03956; Tue, 11 Apr 95 15:04:08 EDT Received: by origin.nalusda.gov (5.x/SMI-SVR4) id AA12675; Tue, 11 Apr 1995 14:58:22 -0400 Date: Tue, 11 Apr 1995 14:58:21 -0400 (EDT) From: "Stephen R. Heller" To: jcicshelp , chemistry@ccl.net, chminf-l@iubvm.ucs.indiana.edu, orgchem@extreme.chem.rpi.edu Subject: Sftware for Review Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 11 April, 1995 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I have 4 new software products. All four run under Windows!! I am looking for people who are willing to review these software/databases products. In return for the review which is published in JCICS you get to keep the software or database. The review should be completed in 1-3 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. Please try to give me some (short) reason to choose you over another person. DO NOT SAY YOU WILL REVIEW ANYTHING I HAVE AVAILABLE. Messages with such replies are trashed! I have tried this approach for about the past four years and it is working reasonably well. (REMINDER: For those who haven't finished your reviews of software sent months and months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e- mail/user group system. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me within a few days I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 13 April 1995 (Thursday), as I am sure the software will be gone by then. I can be reached on Internet (SRHELLER@NALUSDA.GOV). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I send the software by Federal Express.) Without this information I WILL NOT consider your request. Steve Heller The packages I now have are: 1. ChemWindow, Version 3.1 from SoftShell. This is a structure drawing program which runs under Windows. 2. Lab Glassware collection, Version 1.0 from SoftShell. This requires ChemWindow 3.1 or later. 3. SciLogP from SciVision. One needs either HyperChem 3.0 or 4.0 and Excel 4.0 or 5.0 to run this program. The program calculates logP values. The reviewer will have to contact SciVision to get the unlocking code for the program. 4. SCAN from Minitab Statistical Software. This is a Windows based program for chemometric analysis. This is a data analysis program, with three main features: preprocessing, data exploration, and modeling. Steve Heller, USDA, ARS, Plant Genome Program Bldg. 005, Room 337 Beltsville, MD 20705-2350 E-Mail: srheller@nalusda.gov Phone: 301-504-6055 FAX: 301-504-6231 From SEGALEMB%BRUSPVM.BITNET@phem3.acs.ohio-state.edu Tue Apr 11 16:43:55 1995 Received: from phem3 for SEGALEMB%BRUSPVM.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.10/930601.1506) id QAA24087; Tue, 11 Apr 1995 16:39:29 -0400 Received: from lion.cce.usp.br (MAILER@BRUSPVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HP7WSYTA6O98MKS9@phem3.acs.ohio-state.edu>; Tue, 11 Apr 1995 16:39:21 EDT Received: from BRUSPVM (SEGALEMB) by lion.cce.usp.br (Mailer R2.10 ptf000) with BSMTP id 3767; Tue, 11 Apr 95 17:39:13 BD2 Date: Tue, 11 Apr 95 17:33:28 BD2 From: Sergio Emanuel Galembeck Subject: Q: AMBER parametrization? To: Computational Chemistry List Message-id: <01HP7WSYTA6Q98MKS9@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Dear All, I am looking for references (or hints) about ab initio or semiempirical parametrization of a molecule and its interactions with water using AMBER force field. Thanks Sergio """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" Sergio Emanuel Galembeck Assistant Professor in Theoretical Chemistry Departamento de Quimica Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto Universidade de Sao Paulo Av. dos Bandeirantes, 3900 14040-901 Ribeirao Preto-SP Brazil E-mail: SEGALEMB@BRUSPVM.BITNET segalemb@fox.cce.usp.br fax: 0055-16-633-8151 voice: 0055-16-633-3255 x 519 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" From Karl.F.Moschner@urlus.sprint.com Tue Apr 11 17:13:57 1995 Received: from sprintf.merit.edu for Karl.F.Moschner@urlus.sprint.com by www.ccl.net (8.6.10/930601.1506) id RAA25038; Tue, 11 Apr 1995 17:06:12 -0400 X400-Received: by mta merit in /PRMD=internet/ADMD=telemail/C=us/; Relayed; Tue, 11 Apr 1995 17:01:24 -0400 X400-Received: by /ADMD=TELEMAIL/C=US/; Relayed; Tue, 11 Apr 1995 16:46:54 -0400 X400-Received: by /PRMD=SMXFL2/ADMD=TELEMAIL/C=US/; Relayed; Tue, 11 Apr 1995 16:51:44 -0400 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Tue, 11 Apr 1995 16:51:00 -0400 Date: Tue, 11 Apr 1995 16:51:00 -0400 X400-Originator: Karl.F.Moschner@urlus.sprint.com X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/;Tue Apr 11 16:51:40 199500] X400-Content-Type: P2-1984 (2) Content-Identifier: G94 Methods - Re From: Karl.F.Moschner@urlus.sprint.com Message-ID: <"Tue Apr 11 16:51:40 199500*/I=F/G=Karl/S=Moschner/OU=4267EDUR/O=TMUS.URL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: chemistry@ccl.net, bennett@ubaclu.unibas.ch Subject: G94 Methods - Refs. Since I came across you're note while installing Gaussian 94, I thought I'd take a moment to look up the references you, and I, are interested in. With apologies to "et. al.": J. A. Pople, et. al., "Gaussian-1 theory: A general procedure for prediction of molecular energies," J. Chem. Phys. 90, 5622 (1989). L. A. Curtiss, et. al., "Gaussian-1 theory of molecular energies for second-row compounds," J. Chem. Phys. 93, 2537 (1990). L. A. Curtiss, et. al., "Gaussian-2 theory for molecular energies for first- and second-row compounds," J. Chem. Phys. 94, 7221 (1991). M. R. Nyden and G. A. Petersson, "Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions," J. Chem. Phys. 75, 1843 (1981). G. A. Petersson, et. al., "A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row atoms," J. Chem. Phys. 89, 2193 (1988) G. A. Petersson and M. A. Al-Lahman, " A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms," J. Chem. Phys. 94, 6081 (1991). G. A. Petersson, et. al., "A complete basis set model chemistry. III. The complete basis set-quadratic configuration interaction family of methods," J. Chem. Phys. 94, 6091 (1991) J. A. Montgomery, et. al., "A complete basis set model chemistry. IV. An improved atomic pair natural orbital method," J. Chem. Phys. 101, 5900 (1994). J. W. Ochterski, et. al., "A complete basis set model chemistry. V. An extension to six or more heavy atoms," in preparation (1995). You might consider getting a copy of the "Gaussian 94 User's Reference", $50, info@gaussian.com. It's a useful reference with 289 citations on the various methods and a much improved explanation of features, keywords, and job setup options and procedures. By the way, a poster a member of T. Wipke's group presented at the ACS Anaheim meeting suggested that UHF/3-21G(*) may provide results of comparable quality to G1 and G2 at significantly lower "cost". I believe that a paper has been accepted for publication in the near future. Good reading! Karl _______________________________________________________________________ / \ | The opions are those of the author and not Unilever Research U. S. | | | | Karl F. Moschner, Ph. D. | | | | Unilever Research U. S. e-mail: Karl.F.Moschner@urlus.sprint.com | | 45 River Road Phone: (201) 943-7100 x2629 | | Edgewater, NJ 07020 FAX: (201) 943-5653 | \_______________________________________________________________________/ From desimone@ics.enet.dec.com Tue Apr 11 22:14:02 1995 Received: from inet-gw-1.pa.dec.com for desimone@ics.enet.dec.com by www.ccl.net (8.6.10/930601.1506) id WAA28475; Tue, 11 Apr 1995 22:01:34 -0400 Received: from enet-gw.pa.dec.com by inet-gw-1.pa.dec.com (5.65/24Feb95) id AA15749; Tue, 11 Apr 95 18:52:37 -0700 Received: from ics.enet by enet-gw.pa.dec.com (5.65/09May94) id AA02758; Tue, 11 Apr 95 18:37:25 -0700 Message-Id: <9504120137.AA02758@enet-gw.pa.dec.com> Received: from ics.enet; by decwrl.enet; Tue, 11 Apr 95 18:46:51 PDT Date: Tue, 11 Apr 95 18:46:51 PDT From: BILL DESIMONE DTN 223-6722 PERFORMANCE WS PRODUCT MKTG 11-Apr-1995 2125 To: mail11:;@ccl.net (@foo.dirfoo) Apparently-To: distribution:;@ccl.net (see end of body) Subject: Change of address (note) (B. Desimone) I have moved to a new Digital facility. My new contact info is: e-mail desimone@ics.enet.dec.com phone 508-493-6722 I have taken on a new position as Digital's Base Prodcut Marketing Manager for Performance Workstations (mid to high end workstations). My prior position was Digital's Market Segment Mngr. for computational chemisty. In the future, the computation chemistry marketing activity will be driven out of a combination other groups. This change does not reflect in Digital's lessening its commitment to this market segment. >From a product view, computational chemistry is an important area for Digital's Performance Workstations. I expect to apply my computational chemsitry experience to future Digital workstation designs. I hope to continue to be in contact with you and welcome any mid to high end workstation product design inputs. Thanx, Bill %%% overflow headers %%% Apparently-To: cutt@netcom.com, jle@world.std.com, heyoka@pvi.com, millerma@falcon.ulowell.edu, robert@decnla.chem.uga.edu, debolt@cgl.ucsf.edu, gregc@cgl.ucsf.edu, agard@msg.ucsf.edu, yamamura@cgf.chem.arizona.edu, bruce@tripos.com, kathy@tripos.com, scott@totaltec.com, jgf@world.std.com, grafx@updoc-60.eng.sun.com, hanisch@stsci.edu, soules@ccr-p.ida.org, gilbert@ucs.indiana.edu, sudy@sca.com, cagan@sca.com, d3g681@pnl.gov, ringle@reed.edu, qcpe@ucs.indiana.edu, penningt@reason.psc.edu, d3f012@gator.pnl.gov, d3e102@ames.pnl.gov, jkl@ccl.net, jerry@nth.com, mgordon@note.nsf.gov, nu070347@vm1.nodak.edu, johnz@naginc.sunbird.central.sun.com, mweitz@msi.com, steve_herbert@msi.com, amanda@msi.com, ranck@vax.etown.edu, merta@kpc.com, bgreiet@kpc.com, jim@wavefun.com, jstewart@fai.com, lorenzo@rl.af.mil, 76270.2371@compuserve.com, davidson@ucs.indiana.edu, mike@si.fi.ameslab.gov, pancake@cs.orst.edu, malony@skinner.cs.uoregon.edu, chris_voigt@ccmail.uoregon.edu, donna@tc.cornell.edu, bill@cc.gatech.edu, trg@cs.cmu.edu, joe@erc.msstate.edu, ostlund@hyper.com, jbh@scs.howard.edu, ross@cgl.ucsf.edu, pak@cgl.ucsf.edu, rstolow@pearl.tufts.edu, gilbert@iubacs.bitnet, alan@reed.edu, countsr@iubacs.bitnet, richards@qtp.ufl.edu, nu019228@vm1.nodak.edu, mckelvey@kodak.com, gmblm@isumvs.bitnet, barret@imsl.com, soules%idacrd@princeton.edu, coolidge@usafa.af.mil, c0394@rhea.cray.com, janocha@gaussian.com, pople@chchem.bitnet, cheese@lorentzian.com, trucks@lorentzian.com, m10!aefrisch@uunet.uu.net, meredith@scri.fsu.edu, info@fore.com, omond@embl.bitnet, dbarret@bangate.compaq.com, dspdev@world.std.com, nitszche@reynolds.eng.buffalo.edu, moses@gaussian.com, johnsonb@psc.edu, caldwell@cgl.ucsf.edu, frisch%m10@uunet.uu.net, fox@gaussian.com, tef@cgl.ucsf.edu, chambers@t1.chem.umn.edu, jeffb@chiron.com, jsue@ncsa.uiuc.edu, darlene_munzing@gensym.com, theochem@ctc.com, sl$model@cuchem.bitnet, cfields@nmsu.edu, mulvaney@cray.com, shenkin@still3.chem.columbia.edu, fox@cpwpsca.bitnet, brooks@cmchem.bitnet, sherry@lakeside.ultranet.com, susan.stearman@eng.sun.com, chemistry@ccl.net, rda@theor.ch.cam.ac.uk, rmm@biosym.com, wag@wag.caltech.edu, harrison@anlchm.bitnet, tupper@indy.arclch.com, janth@mond1.ccrc.uga.edu, allinger@sunchem.chem.uga.edu, steward@infomail.infonet.com, aholder@cctr.umkc.edu, stewart@usafa.af.mil %%% end overflow headers %%%