From chp1aa@surrey.ac.uk Wed Jun 15 09:26:13 1994 Received: from mail-server.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.4/930601.1506) id JAA08202; Wed, 15 Jun 1994 09:19:48 -0400 Received: from central.surrey.ac.uk by mail-server.surrey.ac.uk with SMTP using (PP) id <05994-0@mail-server.surrey.ac.uk>; Wed, 15 Jun 1994 14:19:27 +0100 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA01875; Wed, 15 Jun 1994 14:19:24 +0100 From: Mr Andrew D Allen Message-Id: <9406151319.AA01875@central.surrey.ac.uk> Subject: CCL: public domain f77 To: chemistry@ccl.net Date: Wed, 15 Jun 94 14:19:24 BST Mailer: Elm [revision: 70.85] Thanks once again for all the replies, since there has been a large interest I have put together a summary of replies, which can be found on our guest account. ftp to 131.227.110.69 as guest (password guest1) Andy -- ############################################################################### Structural and Computation Chemistry Group_________chp1aa@uk.ac.surrey - JANET. Department of Chemistry____________________________phone_______+44(483)-259591. University of Surrey_______________________________fax_________+44(483)-300803. Guildford, Surrey, GU2 5XH, UK_____________________ftp____________131.227.110.2 ############################################################################### From ccl@ccl.net Wed Jun 15 09:33:39 1994 Received: from localhost for ccl@ccl.net by www.ccl.net (8.6.4/930601.1506) id IAA07524; Wed, 15 Jun 1994 08:36:41 -0400 Received: from gatekeeper.es.dupont.com for fredvc@esvax.dnet.dupont.com by www.ccl.net (8.6.4/930601.1506) id LAA24936; Tue, 14 Jun 1994 11:18:47 -0400 From: Received: by gatekeeper.es.dupont.com; id AA19671; Tue, 14 Jun 94 11:18:41 -0400 Received: by esds01.es.dupont.com; id AA20371; Tue, 14 Jun 94 11:11:09 -0400 Message-Id: <9406141511.AA20371@esds01.es.dupont.com> Received: from esvax.dnet; by esds01.dnet; Tue, 14 Jun 94 11:18:41 EDT Date: Tue, 14 Jun 94 11:18:41 EDT To: kostd@bgumail.bgu.ac.il Cc: chemistry@ccl.net, fredvc@esvax.dnet.dupont.com Subject: RE: CCL:1 negative force constant & 2 negative frequencies Status: RO A stationary point is.... a stationary point!! Gradient-driven methods will not move off of such a point, as another resondent has pointed out. The best approach to start going "downhill" is to use the potential energy distribution for the imaginary frequency to define a *distortion coordinate*. Applying said distortion in the +ve & -ve senses may lead to two different paths, "product" and "reactant". Each will need to optimized to find the low-energy form. If the PE hypersurface is sufficiently complex, one may have to go thru more than one iteration of this type to get to the global(?) minimum. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ FREDERIC A. VAN-CATLEDGE Scientific Computing Division || Office: (302) 695-1187 or 529-2076 Central Research & Development Dept. || The DuPont Company || FAX: (302) 695-9658 P. O. Box 80320 || Wilmington DE 19880-0320 || Internet: fredvc@esvax.dnet.dupont.com -------------------------------------------------------------------------------- Opinions expressed in this electronic message should ***> NOT <*** be taken to represent the official position(s) of the DuPont Company. *****> ANY OPINIONS EXPRESSED ARE THE PERSONAL VIEWS OF THE AUTHOR ONLY. <***** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From watson@Kodak.COM Wed Jun 15 10:26:14 1994 Received: from Kodak.COM for watson@Kodak.COM by www.ccl.net (8.6.4/930601.1506) id JAA08668; Wed, 15 Jun 1994 09:53:37 -0400 Received: from icts01.kodak.com by Kodak.COM (5.61+/2.1-Eastman Kodak) id AA19586; Wed, 15 Jun 94 09:57:08 -0400 Reply-To: watson@Kodak.COM Received: by icts01.Kodak.COM (4.1/SMI-4.1) id AA18793; Wed, 15 Jun 94 09:52:58 EDT From: watson@Kodak.COM (Ian Watson) Message-Id: <9406151352.AA18793@icts01.Kodak.COM> Subject: Call for Papers (fwd) To: CHEMISTRY@ccl.net Date: Wed, 15 Jun 1994 09:52:57 -0400 (EDT) Organisation: Eastman Kodak R&D Phone: (716) 722 1165, extension 21165 Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Length: 2328 I'm posting this for a friend, followups to texter@kodak.com. Forwarded message: > > Symposium Announcement: Interfacial Structure > Sponsored by Division of Colloid and Surface Chemistry, Amer. Chem. Soc. > Continuing Symposia on Surfactants and Association Colloids > 20-25 August 1995 > 210th ACS National Meeting, Chicago, IL, USA > > Contact: John Texter (Internet: Texter@Kodak.COM) > Eastman Kodak Company, Rochester, New York 14652-3712, USA > Telephone: 1-716-477-3019 > FAX: 1-716-477-3029 > > The organization and distribution of solvents, solutes, and amphiphiles > at and in the neighborhood of liquid/liquid, liquid/solid, and gas/liquid > interfaces will be addressed in this international symposium. Experimental, > theoretical, and simulation studies of the spatial organization of > molecules at interfaces will be discussed. Overviews of major areas will > be given in keynote lectures, and the breadth of current research efforts > will be covered by invited and contributed papers. Experimental studies > will include scattering, reflection, and diffraction methods, cryo electron > microscopies, AFM, STEM, and conventional spectroscopies (NMR, IR, Raman). > Theoretical studies will include applications of the theory of liquids, > statistical mechanics, and statistical thermodynamics. Simulation > studies will survey and illustrate the application of Monte Carlo and > molecular dynamics to organization at interfaces, including micellar, > microemulsion, and bilayer structure, tethered and untethered polymer > organization at interfaces, and phase transitions at interfaces. Equilibrium > and dynamical transport phenomena will be discussed, and the general topics > will include advances in the structure of the double layer, organization > in LB-type films, organization of adsorbates at electrodes, and > perturbations to interfacial structure during two-body collisions. > > Titles and abstracts on ACS forms should be submitted by 15 March 1995. > Contact John Texter earlier to review scope of contribution. > Ian Ian Watson (716) 722 1165 (voice) Eastman Kodak R&D (716) 477 5879 (fax) 5th Floor Bldg 83 watson@kodak.com Rochester NY 14650-2221 USA DoD 0938 From kostd@bgumail.bgu.ac.il Wed Jun 15 11:26:14 1994 Received: from bgumail.bgu.ac.il for kostd@bgumail.bgu.ac.il by www.ccl.net (8.6.4/930601.1506) id KAA09100; Wed, 15 Jun 1994 10:39:39 -0400 Received: by bgumail.bgu.ac.il (5.65/DEC-Ultrix/4.3) id AA04228; Wed, 15 Jun 1994 17:36:36 +0300 Date: Wed, 15 Jun 1994 17:33:23 +0300 (IDT) From: Daniel Kost Subject: Optimization failure - summary To: CHEMISTRY@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to the many netters who have responded to my query! The following is a summary of the various responses. First, here is the original question: > Hi Netters, > I would like to ask a somewhat related question. I hope it is not too > trivial: I am optimizing simple molecules using G-90 at the 6-31G** > level. They optimize to completion, but result in one negative > vibrational frequency. I lowered the symmetry to C1, reoptimized (FOPT), and > still > get one imaginary vibration! Now to the best of my understanding, at C1 > symmetry there must be a minimum energy point, and I just don't > understand why the program fails to locate it. > Can anyone suggest a method how to force the program to go in the right > direction (i.e., towards a true minimum)? > Thanks, > Most of the answers suggested to move away from symmetry, preferably along the vector of the imaginary vibration. Three answers suggested calculating the force constant matrix at the initial step or at all steps, and to check the stability of the SCF solution, and are cited here in their original forms: (1) From danne@rschp1.anu.edu.au From: Danne R Rasmussen To: Daniel Kost Subject: Re: CCL:1 negative force constant & 2 negative frequencies Daniel, I guess you got lots of answers to your query...but just in case you didn't...I have come across this problem in cases where the imaginery frequency is very small. So when optimising the approximate force constant matrix may not be accurate enough to see that one of the second derivatives is negative. This is not so surprising on a flat surface. But when you calculate the second derivatives analytically you get a more accurate force constant matrix which sees that there is an imaginary frequency. This can usually be overcome in Gaussian but specifying: a) FOPT=tight and thus forcing the calculation to get more accurate. It runs for more steps and so gets a more accurate approximate force constant matrix. b) The other alternative is to restart with a FOPT=calcFC so as to feed the program a more accurate force constant matrix (or FOPT=calcALL if it is a really flat surface and you have heaps of time to burn!!). I hope this helps. Danne (2) >From FOX@cmchem.chem.cmu.edu Wed Jun 15 16:35:33 1994 From: FOX@cmchem.chem.cmu.edu To: kostd@bgumail.bgu.ac.il Cc: FOX@cmchem.chem.cmu.edu Subject: Re: CCL:1 negative force constant & 2 negative frequencies Daniel, Have you checked the stability of the wavefunction, STABLE or STABLE=OPT? There may be a lower energy SCF solution which is causing the confusion. Doug Fox help@gaussian.com (3) From john@cv1.chem.purdue.edu Wed Jun 15 16:36:06 1994 Date: Tue, 14 Jun 94 08:37:51 -0500 From: "John J. Nash" To: kostd@bgumail.bgu.ac.il Subject: Negative frequency Dear Daniel, I have run into a similar problem before. The method I used to solve this was calculating the force constants during the optimization. For example, one can do the optimization by calculating the force constants at the first point (i.e., OPT=CALCFC). I would try this first. You will probably find that, after the first point, the geometry is not optimized. Another method (more time consuming) would be to calculate the force constants at every point of the optimization (i.e., OPT=CALCALL). I would only try this if the first approach (above) didn't work. Hope that helps, John Nash Purdue University john@cv1.chem.purdue.edu Thanks again to everyone who contributed to this discussion! Daniel Kost kostd@bgumail.bgu.ac.il From bruce@dggpi2.chem.purdue.edu Wed Jun 15 14:26:20 1994 Received: from mentor.cc.purdue.edu for bruce@dggpi2.chem.purdue.edu by www.ccl.net (8.6.4/930601.1506) id NAA11605; Wed, 15 Jun 1994 13:48:42 -0400 Received: from dggpi2.chem.purdue.edu by mentor.cc.purdue.edu (5.61/Purdue_CC) id AA23437; Wed, 15 Jun 94 12:48:42 -0500 Received: by dggpi2.chem.purdue.edu (931110.SGI.ANONFTP/931108.SGI.ANONFTP) for @mentor.cc.purdue.edu:CHEMISTRY@ccl.net id AA03046; Wed, 15 Jun 94 12:48:39 -0500 Date: Wed, 15 Jun 94 12:48:39 -0500 From: bruce@dggpi2.chem.purdue.edu (Bruce Luxon) Message-Id: <9406151748.AA03046@dggpi2.chem.purdue.edu> To: CHEMISTRY@ccl.net Subject: HPGL to Mac NMR Spectra software -=-=-=-=-=- PROGRAM ANNOUNCEMENT -=-=-=-=-=-=-= HPGLtoClipboard version 1.3a "HPGLtoClipboard" is a utility for converting HPGL files generated by VarianUs VNMR or Hare's FELIX into a spectrum drawn in PICT format that can be copied into the clipboard of a Macintosh. The PICT clipboard file can be copied into any program supporting PICT format. This program supports the HPGL commands PU, PD, LB and SC. All other HPGL commands are ignored. Currently "HPGLtoClipboard" reads only the maximum SC coordinates. Requirements: MacIntosh System 7.0 or above HOW TO GET: 1. FTP anonymous to dggpi2.chem.purdue.edu OR use one of the NMR GOPHERS: a. GOPHER to www.ccl.net (Ohio Supercomputer Center, Ohio State U.) -> Software / Morass b. GOPHER to nmrfam.wisc.edu (Univ. of Wisconsin, Madison) -> Other NMR Gopher Servers and NMR Software Sites / Morass c. GOPHER to micro.ifas.ufl.edu (University of Florida, Gainsville) -> NMR Software / Morass 2. cd to pub/morass/hpgl 3. get (ascii) hpgl2clip1.3.sit.hqx 4. BinHex4.0 the .hqx file (upload -> application) 5. Stuffit1.5.1 the .sit file (open archive) 6. Try the sample files. You will have to 'pull' their windows open with the resize box to see the entire spectra. Written by Kevin H. Thornton while in the David G. Gorenstein Group at Purdue University (1992) Comments or Suggestions are welcome and should be sent to: Dr. Bruce A. Luxon Department of Chemistry Purdue University West Lafayette, IN 47907 (317) 494-5289 EMAIL bruce@dggpi2.chem.purdue.edu 6/15/94 ____________________________________________________________________________ | | | |"You can't always get what you want, | Dr. Bruce A. Luxon | | But if you try sometimes, | Chemistry Department | | You just might find | Purdue University | | You get what you need ..." | W. Lafayette, IN 47907 | | | (317)494-5289; Fax (317)494-0239 | | Mick Jagger | bruce@dggpi2.chem.purdue.edu | |______________________________________|___________________________________| From SATYAM@vms.cis.pitt.edu Wed Jun 15 15:26:16 1994 Received: from VM2.CIS.PITT.EDU for SATYAM@vms.cis.pitt.edu by www.ccl.net (8.6.4/930601.1506) id PAA13323; Wed, 15 Jun 1994 15:15:58 -0400 From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.2-14 #4065) id <01HDKQD1XFGW99ETCV@vms.cis.pitt.edu>; Wed, 15 Jun 1994 15:15:54 EST Date: Wed, 15 Jun 1994 15:15:54 -0500 (EST) Subject: IRIX 5.2 and - HyperChem / XMol... To: chemistry@ccl.net Message-id: <01HDKQD1XFGY99ETCV@vms.cis.pitt.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hello Netters Anybody out there had any problems with HyperChem / Xmol/ InsightII(Biosym) after Installing IRIX 5.2.? Thanks for response in advance, If any interest I will summarize. Satyam From arne@friedel.mbi.ucla.edu Wed Jun 15 16:26:17 1994 Received: from friedel.mbi.ucla.edu for arne@friedel.mbi.ucla.edu by www.ccl.net (8.6.4/930601.1506) id PAA13768; Wed, 15 Jun 1994 15:30:49 -0400 Received: by friedel.mbi.ucla.edu; id AA05847; Wed, 15 Jun 1994 12:32:27 -0700 Message-Id: <9406151932.AA05847@friedel.mbi.ucla.edu> To: CHEMISTRY@ccl.net Subject: HPGL to something Date: Wed, 15 Jun 94 12:32:26 -0700 From: "Arne Elofsson (arne@hodgkin.mbi.ucla.edu)" X-Mts: smtp A few years ago I tried several programs that was supposed to convert hpgl to postscript (or X-windows or whatever). The only program that seemed to work descently (not ignored toomany commands) was hp2xx from GNU. It converts a hpgl file to a lot of different format including postscript and gif. available at the usual GNU sites From mes@atlas.chemistry.uakron.edu Wed Jun 15 20:26:19 1994 Received: from atlas.chemistry.uakron.edu for mes@atlas.chemistry.uakron.edu by www.ccl.net (8.6.4/930601.1506) id TAA17031; Wed, 15 Jun 1994 19:37:33 -0400 Received: by atlas.chemistry.uakron.edu (4.1/SMI-4.1) id AA20603; Wed, 15 Jun 94 19:42:25 EDT Date: Wed, 15 Jun 1994 19:39:19 -0400 (EDT) From: Mary Ellen Scott Subject: Graphical Objects To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello Does anyone know of a good text book or reference book that will explain the applications of graphical objects such as Connolloy solvent surfaces, brick maps and grid contour meshes? Thanks in advance for your help. From elewars@alchemy.chem.utoronto.ca Wed Jun 15 22:26:20 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.4/930601.1506) id WAA17907; Wed, 15 Jun 1994 22:20:58 -0400 Received: from localhost (elewars@localhost) by alchemy.chem.utoronto.ca (8.6.4/8.6.4) id WAA26081 for chemistry@ccl.net; Wed, 15 Jun 1994 22:20:20 -0400 Date: Wed, 15 Jun 1994 22:20:20 -0400 From: "E. Lewars" Message-Id: <199406160220.WAA26081@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: C1 symmetry and minima Daniel Kost inquired about pesky imaginary freqs in optimized structures, even when these have C1 sym. It should perhaps be pointed out that there is no reason why a C1 structure has to be a minimum; it could be a first-order saddle point (a transition state), a higher-order saddle point (a mountain top), or not even a stationary point. Obviously the optimized structures he's gettin should be stationary points, and one imag. freq. pins them down as transition states. (Some TS's are "trivial" in that changing a torsional angle is essentially all that's needed to give a minimum). ===