From owner-chemistry@ccl.net Tue Jul 25 00:54:30 1995 Received: from utsc.s.u-tokyo.ac.jp for smori@utsc.s.u-tokyo.ac.jp by www.ccl.net (8.6.10/930601.1506) id AAA12548; Tue, 25 Jul 1995 00:47:36 -0400 Received: by utsc.s.u-tokyo.ac.jp (5.67+1.6W/TISN-1.3/R2) id AA00960; Tue, 25 Jul 95 13:43:47 JST Date: Tue, 25 Jul 95 13:43:47 JST From: Seiji Mori Message-Id: <9507250443.AA00960@utsc.s.u-tokyo.ac.jp> To: chemistry@ccl.net Subject: Converge problem in the optimization on G94 Dear Netters; I use the gaussian 92 and g94 programs. I have a problem about the geometry optimization and frequency analysis. After the geometry optimization completed ,I performed the frequency calculation analysis. However, from the output of frequency analysis , sometimes Optimization is not completed because values about displacement exceed the thresholds. How should I resolved it and wolud you tell me your thought about this problem ? I show the following example, for the same structure, --- from the optimization-- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -.000000354 .000000167 -.000003124 2 6 .000000252 -.000001602 -.000002878 3 1 .000000565 .000001205 .000000257 4 6 -.000000992 -.000003086 .000002942 5 3 .000000015 -.000001105 .000001460 6 1 -.000000899 -.000000567 -.000001878 7 1 .000001063 .000000184 .000000899 8 1 -.000001582 .000000683 -.000000353 9 6 .000003439 .000004875 .000000566 10 1 -.000003443 -.000001508 .000000881 11 1 .000002364 .000002099 .000001358 12 8 -.000000689 -.000001094 .000002595 13 6 .000000214 .000000425 -.000003147 14 1 .000000368 .000000556 .000000653 15 1 -.000000386 .000000051 .000001280 16 1 .000001086 -.000000075 .000000193 17 3 -.000005487 -.000001164 .000001193 18 6 .000006121 -.000009568 -.000012355 19 1 .000003418 .000007083 .000002534 20 1 -.000008932 -.000002296 -.000001040 21 1 .000003860 .000004737 .000007963 ------------------------------------------------------------------- Cartesian Forces: Max .000012355 RMS .000003356 Internal Forces: Max .000008263 RMS .000002536 Item Value Threshold Converged? Maximum Force .000008 .000450 YES RMS Force .000003 .000300 YES Maximum Displacement .001537 .001800 YES RMS Displacement .000439 .001200 YES from the frequency analysis--- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -.000000351 .000000168 -.000003123 2 6 .000000251 -.000001603 -.000002879 3 1 .000000564 .000001202 .000000257 4 6 -.000000992 -.000003084 .000002944 5 3 .000000015 -.000001106 .000001461 6 1 -.000000899 -.000000567 -.000001879 7 1 .000001062 .000000184 .000000899 8 1 -.000001581 .000000682 -.000000354 9 6 .000003440 .000004876 .000000569 10 1 -.000003443 -.000001508 .000000881 11 1 .000002365 .000002099 .000001359 12 8 -.000000691 -.000001095 .000002592 13 6 .000000211 .000000432 -.000003151 14 1 .000000365 .000000554 .000000654 15 1 -.000000385 .000000052 .000001284 16 1 .000001089 -.000000078 .000000192 17 3 -.000005487 -.000001164 .000001193 18 6 .000006119 -.000009568 -.000012354 19 1 .000003418 .000007083 .000002533 20 1 -.000008932 -.000002296 -.000001040 21 1 .000003861 .000004737 .000007963 ------------------------------------------------------------------- Cartesian Forces: Max .000012354 RMS .000003356 Internal Forces: Max .000008262 RMS .000002536 Item Value Threshold Converged? Maximum Force .000008 .000450 YES RMS Force .000003 .000300 YES Maximum Displacement .001946 .001800 NO RMS Displacement .000524 .001200 YES ---- Sincerely, Seiji Mori Department of Chemistry The University of TOkyo email:smori@chem.s.u-tokyo.ac.jp From owner-chemistry@ccl.net Tue Jul 25 02:39:33 1995 Received: from owl.und.ac.za for TSHEHLA@che.und.ac.za by www.ccl.net (8.6.10/930601.1506) id CAA13615; Tue, 25 Jul 1995 02:30:19 -0400 Received: from Charon1.CC.und.ac.za by owl.und.ac.za with SMTP (PP) id <10089-1@owl.und.ac.za>; Tue, 25 Jul 1995 08:28:52 +0200 Received: From STUD-AFF/WORKQUEUE by charon1.cc.und.ac.za via Charon-4.0A-VROOM with IPX id 100.950725082813.672; 25 Jul 95 08:28:51 -0200 Message-ID: From: Tankiso Tshehla - PG Organization: University of Natal - Durban To: chemistry@ccl.net Date: Tue, 25 Jul 1995 08:27:49 +0200 (SAST) Subject: Asym20 and asym40 authors Priority: normal X-mailer: Pegasus Mail v3.22 Hi netters? Is there anyone out there who is familiar with asym20? This a program for FC and NCA by prof. I. M. Mills and Hedberg. Or perhaps the email of the authors will do? Thanking you all in advance T M Tshehla From owner-chemistry@ccl.net Tue Jul 25 03:24:34 1995 Received: from voimax.voima.jkl.fi for eloranta@voimax.voima.jkl.fi by www.ccl.net (8.6.10/930601.1506) id DAA14042; Tue, 25 Jul 1995 03:09:37 -0400 Received: (from eloranta@localhost) by voimax.voima.jkl.fi (8.6.10/8.6.9) id KAA02070 for chemistry@ccl.net; Tue, 25 Jul 1995 10:09:33 +0300 From: Jussi Eloranta Message-Id: <199507250709.KAA02070@voimax.voima.jkl.fi> Subject: 2nd order saddle point (summary & more problems..) To: chemistry@ccl.net Date: Tue, 25 Jul 1995 10:09:33 +0300 (EET DST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1880 First of all thanks to everyone who answered my posting. My original question was: > Is there a way to optimize to the geometry which is a minimum with respect > to all variables except two for which it should be a maximum > (ie. saddle point of order of 2). These two variables are some known Z-matrix > variables. > > I've looked at saddle, ts, and ef params for opt but they don't seem to > help with this. > Most people suggested using opt=(saddle=2) but as far as I've understood I would have to be very near the right solution (which I don't know very well - I'm trying to do AM1 based rotation barrier calculations to understand where the right solution should be...). Otherwise I don't know where this will converge. Since with this there is no way to tell which vars should be maximized for energy and which ones should be minimized for energy. The eigenvalue following allows me to minimize with respect to all other variables but maximize one variable. This also has a limitation of 50 active variables (I have about 60). There don't seem to be any direct way of adding a second variable to the energy maximized vars. I also mentioned: > BTW would this be as simple as choosing "-Grad" direction for all variables > but these two for which it would be "+Grad" ? Oh well... this gives me information of the direction we should progress but I don't see any straight forward way of doing the line search since it isn't really a minimization... May be the optimization could be done separately for minimization and maximization. I'll give this a quick test by writing a simple gradient based optimization routine on top of g92 which will try to maximize the energy with respect to my torsion variables. During the g92 run these torsion variables are frozen and are only changed by the grad optim. program. Any comments? Best regards, Jussi Eloranta ps. From owner-chemistry@ccl.net Tue Jul 25 04:09:35 1995 Received: from sun1000.ci.pwr.wroc.pl for KUCHARSKI@itots3.ch.pwr.wroc.pl by www.ccl.net (8.6.10/930601.1506) id EAA14914; Tue, 25 Jul 1995 04:08:21 -0400 Received: from indigo.ch.pwr.wroc.pl (indigo.ch.pwr.wroc.pl [156.17.2.36]) by sun1000.ci.pwr.wroc.pl (8.6.10/8.6.10) with SMTP id KAA11756 for <@SUN1000.CI.PWR.WROC.PL:chemistry@ccl.net>; Tue, 25 Jul 1995 10:08:20 +0200 Received: from itots3.ch.pwr.wroc.pl by indigo.ch.pwr.wroc.pl via SMTP (931110.SGI/930416.SGI) for @SUN1000.CI.PWR.WROC.PL:chemistry@ccl.net id AA14750; Tue, 25 Jul 95 10:10:57 GMT Received: from ITOTS/MAILQUEUE by itots3.ch.pwr.wroc.pl (Mercury 1.11); Tue, 25 Jul 95 10:11:14 GMT+1 Received: from MAILQUEUE by ITOTS (Mercury 1.11); Tue, 25 Jul 95 10:10:56 GMT+1 From: "Stanislaw Kucharski" To: chemistry@ccl.net Date: Tue, 25 Jul 1995 10:10:54 MET1MDT Subject: area of projection Priority: normal X-Mailer: PMail v3.0 (R1a) Message-Id: <3A58AC0509A@itots3.ch.pwr.wroc.pl> Dear Netters, I am interested in a program able to calculate the area of projection of the molecule or cross-section of the molecule at given plane. I remember a note which appeared ca. 3 month ago about a program calculating area of the organic molecule in adsorption state and the author of the note was probably from Australia. Could someone indicate such a program? Thank you in advance, Stanislaw Kucharski From owner-chemistry@ccl.net Tue Jul 25 05:09:42 1995 Received: from sums1.rdg.ac.uk for J.E.Upham@reading.ac.uk by www.ccl.net (8.6.10/930601.1506) id EAA15600; Tue, 25 Jul 1995 04:55:35 -0400 Received: from suma3 (actually host suma3.rdg.ac.uk) by sums1.rdg.ac.uk with SMTP - Local (PP); Tue, 25 Jul 1995 09:55:14 +0100 Date: Tue, 25 Jul 1995 09:55:04 +0100 (BST) From: John Upham To: Tankiso Tshehla - PG cc: chemistry@ccl.net Subject: Re: CCL:Asym20 and asym40 authors In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 25 Jul 1995, Tankiso Tshehla - PG wrote: > Hi netters? > > Is there anyone out there who is familiar with asym20? This a > program for FC and NCA by prof. I. M. Mills and Hedberg. Or perhaps > the email of the authors will do? > > Thanking you all in advance > I have passed your message on to Ian Mills. His email address is I.M.Mills@reading.ac.uk john upham John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 6AD, UK. Email: scsupham@reading.ac.uk (Internet), scsupham@reading (JANET), WWW URL: http://www.chem.rdg.ac.uk/g50/mmrg/john/john.html Voice: +44 1734 875123 x7451 (day), Fax: +44 1734 311610 TCP/IP talk: talk john@134.225.168.20 From owner-chemistry@ccl.net Tue Jul 25 05:24:33 1995 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.6.10/930601.1506) id FAA15834; Tue, 25 Jul 1995 05:22:02 -0400 Message-Id: <199507250922.FAA15834@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Tue, 25 Jul 1995 11:21:32 EDT Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@ccl.net Date: Tue, 25 Jul 1995 11:21:30 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re: CCL:ISIS Draw FTP site Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) > A while back I saw a refernce to an FTP site for ISIS Draw. I did not save the > address and now I suddenly need it. Can someone please send me the address to > > macmillan@uni.edu > Hello You can get ISIS 1.2w via anonymous ftp from ftp.demon.co.uk directory: /pub/ibmpc/windows/isis file draw12w.exe Best wishes Tamas ***************************************************************************** Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ***************************************************************************** From owner-chemistry@ccl.net Tue Jul 25 05:34:02 1995 Received: from violet.csv.warwick.ac.uk for mailer-daemon@csv.warwick.ac.uk by www.ccl.net (8.6.10/930601.1506) id FAA15829; Tue, 25 Jul 1995 05:21:52 -0400 Message-Id: <22971.199507250920@violet.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id KAA22971; Tue, 25 Jul 1995 10:20:37 +0100 Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA14382; Tue, 25 Jul 95 10:36:20 +0100 From: Craig Wilson Subject: Re: CCL:Converge problem in the optimization on G94 To: smori@utsc.s.u-tokyo.ac.jp (Seiji Mori) Date: Tue, 25 Jul 95 10:36:19 BST Cc: CHEMISTRY@ccl.net In-Reply-To: <9507250443.AA00960@utsc.s.u-tokyo.ac.jp>; from "Seiji Mori" at Jul 25, 95 1:43 pm Reply-To: msrge@csv.warwick.ac.uk Organization: University of Warwick, COVENTRY, CV4 7AL, England, UK. Telephone: 0203-522187 (International +44 203-522187) Mailer: Elm [revision: 70.85] > > > Dear Netters; > > I use the gaussian 92 and g94 programs. I have a problem about the geometry > optimization > and frequency analysis. > After the geometry optimization completed ,I > performed the frequency calculation analysis. However, from the output of frequency > analysis , > sometimes Optimization is not completed because values about displacement > exceed the thresholds. How should I resolved it and wolud you tell me your > thought about this problem ? > > > Sincerely, > Seiji Mori > Department of Chemistry > The University of TOkyo > email:smori@chem.s.u-tokyo.ac.jp > After your initial optimization, do a further optimization with the keyword Opt=Tight This will reduce the displacements and forces still further, and should allow your frequency job to run correctly Hope this helps, Craig ******************************************************************************* * Craig Wilson e-mail: msrge@csv.warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2541 (UK) * * CV4 7AL * * England, UK. "This isn't a soap opera - it's real life!" * ******************************************************************************* From owner-chemistry@ccl.net Tue Jul 25 09:09:41 1995 Received: from romeo.ic.ac.uk for a.kinloch@ic.ac.uk by www.ccl.net (8.6.10/930601.1506) id JAA17707; Tue, 25 Jul 1995 09:01:55 -0400 Received: from mecmdb.me.ic.ac.uk (actually mecmdb-gw.me.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Tue, 25 Jul 1995 13:25:56 +0100 Received: from ajmac by mecmdb.me.ic.ac.uk (5.65/4.1) id AA07697; Tue, 25 Jul 1995 13:25:59 +0100 Date: Tue, 25 Jul 1995 13:25:59 +0100 Message-Id: <9507251225.AA07697@mecmdb.me.ic.ac.uk> X-Sender: ajkinl@mecmdb.me.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: a.kinloch@ic.ac.uk (Professor A. J. Kinloch) Subject: looking for Cerius MD users Cc: a.kinloch@ic.ac.uk Dear colleagues, We are using Cerius2 to study the interaction of organo-silanes with inorganic surfaces, principally using molecular dynamics. We are interested in hearing from others who are using Cerius2 for any adsorption applications, that is, molecular dynamics studies of surface/interface phenomena. Please direct replies not to the list, but to a.kinloch@ic.ac.uk Thanks, Tony Kinloch ---------------------------------------------------------- Professor A.J. Kinloch University of London Imperial College of Science, Technology and Medicine Department of Mechanical Engineering Exhibition Rd. London, SW7 2BX UK Telephone: 0171 594 7082 FAX: 0171 823 8845 E-mail: a.kinloch@ic.ac.uk ---------------------------------------------------------- From owner-chemistry@ccl.net Tue Jul 25 09:54:39 1995 Received: from ENH.NIST.GOV for IRIKURA@ENH.NIST.GOV by www.ccl.net (8.6.10/930601.1506) id JAA18384; Tue, 25 Jul 1995 09:41:14 -0400 From: Received: from ENH.NIST.GOV by ENH.NIST.GOV (PMDF V5.0-3 #10952) id <01HTA6FWTN1K00F1IS@ENH.NIST.GOV>; Tue, 25 Jul 1995 09:35:43 -0400 (EDT) Date: Tue, 25 Jul 1995 09:35:42 -0400 (EDT) Subject: Re: CCL:Converge problem in the optimization on G94 To: smori@utsc.s.u-tokyo.ac.jp Cc: chemistry@ccl.net Message-id: <01HTA6FWTWOQ00F1IS@ENH.NIST.GOV> X-PS-Qualifiers: /LEFT_MARGIN=6/SIZE=11 X-VMS-To: IN%"smori@utsc.s.u-tokyo.ac.jp" X-VMS-Cc: IN%"chemistry@ccl.net",IRIKURA MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT > I use the gaussian 92 and g94 programs. I have a problem about the geometry > optimization > and frequency analysis. > After the geometry optimization completed ,I >performed the frequency calculation analysis. However, from the output of frequency >analysis , > sometimes Optimization is not completed because values about displacement > exceed the thresholds. How should I resolved it and wolud you tell me your >thought about this problem ? I believe the standard solution to this problem is to use "opt=CalcAll" instead of "freq" to calculate the frequencies. This way, the geometry will be refined if the forces are above threshold, and you will also get the frequency results. Good luck! Karl I. ---------------------------------------------- Dr. Karl Irikura Chemical Kinetics and Thermodynamics Division National Institute of Standards and Technology Gaithersburg, MD 20899 ---------------------------------------------- From owner-chemistry@ccl.net Tue Jul 25 10:24:50 1995 Received: from canudos.ufba.br for rivelino@ufba.br by www.ccl.net (8.6.10/930601.1506) id KAA19429; Tue, 25 Jul 1995 10:19:18 -0400 Received: by canudos.ufba.br (AIX 3.2/UCB 5.64/4.03) id AA26820; Tue, 25 Jul 1995 11:06:57 -0300 Date: Tue, 25 Jul 1995 11:06:57 -0300 (GRNLNDST) From: Roberto Rivelino de Melo Moreno X-Sender: rivelino@canudos.ufba.br To: chemistry@ccl.net Cc: rivelino@ufba.br Subject: Eletronic & total energies on GAMESS. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all! Can someone please sende me a GAMESS calculation about eletronic and total energies for the molecules: H2, O2 and N2? I'm working with potential surface these molecules. Thank you in advance. PS: Geometry optimization for ----------------------------- rAB(Ang)| Et(eV)| Eel(eV) ---------|-------|----------- 0.1 | | 0.2 | | 0.3 | | 0.5 | | 0.6 | | 0.7 | | 0.8 | | 0.9 | | 1.0 | | 1.2 | | 1.4 | | 1.6 | | 1.8 | | 2.0 | | 2.5 | | 3.0 | | 3.5 | | 4.0 | | 5.0 | | ----------------------------- Roberto Rivelino de M. Moreno Instituto de Fisica Universidade Federal da Bahia - Brasil e-mail: rivelino@ufba.br From owner-chemistry@ccl.net Tue Jul 25 11:24:41 1995 Received: from nessie.mcc.ac.uk for mbdtsnm@hpf.ch.man.ac.uk by www.ccl.net (8.6.10/930601.1506) id LAA23461; Tue, 25 Jul 1995 11:21:10 -0400 Received: from hpf.ch.man.ac.uk (actually mchhpf.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Tue, 25 Jul 1995 16:10:21 +0100 From: Nathaniel (noj) Malcolm Message-Id: <10919.9507251509@hpf.ch.man.ac.uk> Subject: Simple Frequency Analysis To: chemistry@ccl.net Date: Tue, 25 Jul 95 16:09:29 BST Mailer: Elm [revision: 70.85] I am looking for code that will calculate the symmetric and asymmetric vibrational stretching frequencies (the bending frequencies would be a bonus) of a simple (linear symmetric) triatomic system, given only the energies at a few geometries. I don't want to have to resort to doing this in cartesians because my energy calculations take too long, so running the 30 or so points that would be required is beyond my scope. If any-one has anything suitable,that they are prepared to let me use, or knows of where i can find such a beast, i would be very gratefull. Noj Malcolm Noj.Malcolm@man.ac.uk From owner-chemistry@ccl.net Tue Jul 25 13:24:40 1995 Received: from rzdspc1.informatik.uni-hamburg.de for brock@chemie.uni-hamburg.de by www.ccl.net (8.6.10/930601.1506) id NAA27254; Tue, 25 Jul 1995 13:23:23 -0400 Received: from ocserv.chemie.uni-hamburg.de (ocserv.chemie.uni-hamburg.de [134.100.204.10]) by rzdspc1.informatik.uni-hamburg.de (8.6.12/8.6.12) with SMTP id SAA13282 for ; Tue, 25 Jul 1995 18:23:11 +0200 Received: by ocserv.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA26159; Tue, 25 Jul 1995 18:20:21 +0200 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9507251620.AA26159@ocserv.chemie.uni-hamburg.de> Subject: MO visualizer To: chemistry@ccl.net Date: Tue, 25 Jul 1995 18:20:20 +0200 (DFT) Cc: brock@chemie.uni-hamburg.de (Mathias Brock) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 515 Dear orbital watchers, I'm looking for a molecular orbital visualizer. I use PC Windows as front end for qm calculations and would like to use a Windows programm to draw a 3-d-picture - for publication purpose - to transfer to standard textprograms - for education purpose - to choose proper basis sets for abinitio jobs - for preparation purpose - to start electron correlation jobs If anybody has solved *this* MO-problem (commercial or freeware), I should be grateful for answers. Thanks, Mathias Brock From owner-chemistry@ccl.net Tue Jul 25 14:09:53 1995 Received: from hobbes.gh.wits.ac.za for craig@hobbes.gh.wits.ac.za by www.ccl.net (8.6.10/930601.1506) id NAA28177; Tue, 25 Jul 1995 13:57:05 -0400 Received: (from craig@localhost) by hobbes.gh.wits.ac.za (8.6.11/8.6.9) id TAA07684; Tue, 25 Jul 1995 19:58:02 +0200 Date: Tue, 25 Jul 1995 19:58:00 +0200 (GMT+0200) From: Craig Taverner To: Stanislaw Kucharski cc: chemistry@ccl.net Subject: Re: CCL:area of projection In-Reply-To: <3A58AC0509A@itots3.ch.pwr.wroc.pl> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 25 Jul 1995, Stanislaw Kucharski wrote: > I am interested in a program able to calculate the area of > projection of the molecule or cross-section of the molecule at given > plane. I have a program that calculates the solid angle of a molecule from a point perspective. This is effectively the area of projection of the molecule onto a spherical surface, if one considers the projection to be due a light source at the origin of a sphere. This is useful for steric effects about POINTS of interest. The same program can also calculate molecular volumes using both fixed grid and monte carlo approaches. If what you really want is the area of projection onto a normal plane, the program doesn't currently do that, but it would not be particularly difficult to add (the solid angle calculation is quite a bit more difficult.) Cheers, Craig "If God had meant us to be naked, we would have been born that way." Craig Taverner Structural Chemistry, University of the Witwatersrand, South Africa From owner-chemistry@ccl.net Tue Jul 25 14:26:00 1995 Received: from Arizona.EDU for jaimeco@pecos.rc.arizona.edu by www.ccl.net (8.6.10/930601.1506) id OAA28770; Tue, 25 Jul 1995 14:23:41 -0400 Received: from pecos.rc.arizona.edu by Arizona.EDU (PMDF V5.0-3 #2381) id <01HTAADSFGB4BIJGEO@Arizona.EDU> for chemistry@ccl.net; Tue, 25 Jul 1995 11:23:38 -0700 (MST) Received: by pecos.rc.arizona.edu (5.x/SMI-SVR4) id AA18142; Tue, 25 Jul 1995 11:22:50 -0700 Date: Tue, 25 Jul 1995 11:22:50 -0700 From: jaimeco@pecos.rc.arizona.edu (Jaime E. Combariza) Subject: CI-Density matrix summary To: chemistry@ccl.net Message-id: <9507251822.AA18142@pecos.rc.arizona.edu> MIME-version: 1.0 Content-type: MULTIPART/MIXED; BOUNDARY="Boundary (ID t4rizaNe+Xnlu5a0V7WYAA)" --Boundary (ID t4rizaNe+Xnlu5a0V7WYAA) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: quoted-printable Content-MD5: gSpeUKKyJZac2fUQ65U43g== Many thanks to those who reply to my recent inquire. Original question: =20 > Hi Netters: I have the following problem and will appreciate your = input! >=20 > I am performing a rather large CI calculation with the option = density=3Dcurr.I=20 > notice that the CI run appears to be converged, with a .rwf file about = 1Gbyte=20 in size. Then it looks like the 2-electron density matrix is being = calculated, > the .rwf file soars to 2Gbytes in size and the job crashes due to lack = of > disk space. Why is the 2-electron density matrix being calculated and = is=20 there > anyway to avoid the creation of this large file? The end of the output = file > is appended: >=20 > Thanks.=20 > ---------- >=20 > SIZE-CONSISTENCY CORRECTION:=20 > S.C.C.=3D -.18211846D+00 E(CI,SIZE)=3D -.19306062986D+04 > *************************************************************** > Selected functions: > Compute CISD 2PDM. > IO1PDM=3D 0 IOW=3D 0 IO2PDM=3D 0. > NGot=3D 2000000. > Frozen-core window: NFC=3D 11 NFV=3D 0. > File extend in NtrExt1 failed. >=20 > File extend in NtrExt1 failed: Invalid argument > bsh: 15869 Abort: A memory image file is created as "core". >=20 >=20 --Boundary (ID t4rizaNe+Xnlu5a0V7WYAA) MIME-version: 1.0 Content-type: MESSAGE/RFC822 Content-description: gg Content-MD5: Ck8B+2AT2T66eYzyT4bvLQ== X-Content-Name: gg Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-length: 1298 From albeiro@chem.cmu.edu Fri Jul 21 13:10 MST 1995 Status: RO Hola Jaime, Infortunadamente solo puedo (o creo poder) responder una de tus preguntas. La matriz de las integrales bielectronicas necesita ser calculada porque gaussian efectua el CI excitando conjuntos de electrones, de manera que necesitan conocerse los orbitales a-priori, de hecho, lo que se optimiza luego son los coeficientes de la expansion no los orbitales mismos. Espero haberte servido, Albeiro. Unfortunately I can only (or I think I can) answer one of your questions. The two-electron integrals matrix needs to be calculated because Gaussian carries out the CI by exciting pairs of (groups) electrons, therefore, the orbitals are needed apriori. In fact, what is optimized then are the expansion coefficients not the orbitals themselves. +-------------------------------------------------------------------------+ |Albeiro Restrepo. Department of Chemistry. | |Carnegie-Mellon University | | |Box 171. Mellon Institute. |e-mail: albeiro@chem.cmu.edu | |4400 Fifth Avenue. |voice: (412) 268 14 28 | |Pittsburgh, Pa. 15213. U.S.A. |fax: (412) 268 10 61 | +-----------------------------------+-------------------------------------+ From hommes@derioc1.organik.uni-erlangen.de Sat Jul 22 06:15 MST 1995 Content-Length: 910 Hi Jaime! When you specify Density=Current, you instruct the program to calculate the relaxed CI density, which requires the 2-electron density matrix. And that indeed can become very big. If you just want to have an indication of how CI influences e.g. the charge distribution within the molecule, you could instead use the CI 1-particle density for your population analysis. You need to include the options IOP(9/30=1, 6/22=-2), which tell link 913 to calculate RhoCI and overlay 6 (the population analysis part) to analyze all available densities. This job will run without excessive diskspace requirements. Best wishes, Nico van Eikema Hommes -- Dr. N.J.R. van Eikema Hommes Computer-Chemie-Centrum hommes@ccc.uni-erlangen.de Universitaet Erlangen-Nuernberg Phone: +49-(0)9131-856532 Naegelsbachstr. 25 FAX: +49-(0)9131-856566 D-91052 Erlangen, Germany From aps501@anugpo.anu.edu.au Sun Jul 23 16:43 MST 1995 Content-Length: 495 Hmm, if you are not using a 64bit machine then you will automatically have trouble with single files being larger than 2Gb. Gaussian 94 has a neet feature we have used quite often (recently) to split the rwf up into smalle (<2Gb) chunks. It works very well, it's really neat seeing the various rwf files filling up!! Hope this is of some use. Anthony P. Scott Research Officer Computational Chemistry Group Research School of Chemistry Australian National University Canbera, ACT, Australia From FOX@cmchem.chem.cmu.edu Tue Jul 25 11:06 MST 1995 Content-Length: 449 Prof. Combariza, In order to compute the response density for a CI calculation Gaussian needs to evaluate the 2PDM. This is triggered by the DENSITY=CURRENT keyword and it does require more disk. Gaussian 94 has the ability to split the RWF file into several pieces and thus avoid the 2GB limit on a single file but I suspect that you may be out of luck if you are still using G92 or have only 2GB available. Doug Fox help@gaussian.com --Boundary (ID t4rizaNe+Xnlu5a0V7WYAA)-- From owner-chemistry@ccl.net Tue Jul 25 15:09:41 1995 Received: from is.dal.ca for jkong@is.dal.ca by www.ccl.net (8.6.10/930601.1506) id PAA00330; Tue, 25 Jul 1995 15:08:53 -0400 Received: by is.dal.ca (AIX 3.2/UCB 5.64/4.03) id AA101191; Tue, 25 Jul 1995 16:10:24 -0300 Date: Tue, 25 Jul 1995 16:10:23 -0300 (ADT) From: Jing Kong Subject: Re: Converge problem in the optimization on G94 (fwd) To: CCL Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII One of the possible reasons is that you did not optimize your geometry at the ground state. It typically happens when symmetry is used for opt. I would check the cofiguration and compare energies for opt job and freq job. But of cause, you should also check what other people have to say about this. Good luck. Jing Kong From owner-chemistry@ccl.net Tue Jul 25 15:11:05 1995 Received: from bioc1.biosym.com for tony@bioc1.biosym.com by www.ccl.net (8.6.10/930601.1506) id PAA00158; Tue, 25 Jul 1995 15:03:08 -0400 Received: from biosym.com by bioc1.biosym.com (5.64/0.0) id AA28653; Tue, 25 Jul 95 11:50:33 -0700 Received: by east1.biosym.com (920330.SGI/920502.SGI) for bioc1!zui.unizh.ch!toukie id AA07130; Tue, 25 Jul 95 14:40:27 -0400 Date: Tue, 25 Jul 95 14:40:27 -0400 From: tony@bioc1.biosym.com (Tony Schmidt) Message-Id: <9507251840.AA07130@east1.biosym.com> To: toukie@zui.unizh.ch Subject: Question about charged micellar spheres Cc: CHEMISTRY@ccl.net, tony@biosym.com Dear Dr. Shapiro, > Suppose there are two sets of positively-charged spherical micelles >one "big" and one "small", and these micelles are capable of binding to a >surface. It stands to reason that when two such positively-charged micelles >bind to a surface they will not come right up against one another because >they will be repulsed by their mutual positively-charged surfaces. Now, if >the _density_ of charges on the surface of the spheres is the same (i.e., >both the big micelles and the small micelles have the same number of positive >charges per unit surface area), will two small micelles be able to sit closer >to one another than two large micelles, i.e., will there be greater repulsive >forces between two large micelles resulting in their sitting further away >from one another than between the two smaller micelles? The answer to your question may not be simple and, perhaps, cannot be found within the classical Debye-Huckel theory of ionic mixtures. In particular, more accurate statistical theories point to the conditions at which equally charged polyions in electrolyte can ATTRACT each other. In that case, polyions should be sufficiently large and/or carry low charge. Discussion of this problem is given in: A.B. Schmidt, Phys.Rev. 47E, 3276 (1993); Chem.Phys.Lett. 205, 587 (1993). Tony Schmidt tony@biosym.com From owner-chemistry@ccl.net Tue Jul 25 19:54:44 1995 Received: from anugpo.anu.edu.au for aps501@anugpo.anu.edu.au by www.ccl.net (8.6.10/930601.1506) id TAA09309; Tue, 25 Jul 1995 19:43:00 -0400 Received: from huxley.anu.edu.au (aps501@huxley.anu.edu.au [150.203.2.12]) by anugpo.anu.edu.au (8.6.12/8.6.12) with ESMTP id JAA09863; Wed, 26 Jul 1995 09:34:38 +1000 From: Anthony P Scott Received: (aps501@localhost) by huxley.anu.edu.au (8.6.12/8.6.12) id JAA13747; Wed, 26 Jul 1995 09:36:48 +1000 Date: Wed, 26 Jul 1995 09:36:48 +1000 Message-Id: <199507252336.JAA13747@huxley.anu.edu.au> To: msrge@csv.warwick.ac.uk, smori@utsc.s.u-tokyo.ac.jp Subject: Re: CCL:Converge problem in the optimization on G94 Cc: CHEMISTRY@ccl.net A little time ago a person asked why his optimization ran fine but when a subsequent frequency on the optimized stucture was ran the final geometry check revealed that some of the convergence criteria failed. There is possible two reasons (maybe more) for this. 1. the optimized structure was arrived at by an APPROXIMATE updated hessian. This means that when the frequency is ran, which producesd the accurate hessian, gaussian finds that some of the criteria are not met and you end up with some NO's. The solution here is to either run the optimization again with opt=tight (as one person has already suggested) or to look at the trivial frequencies in the frequency log file and determine if thay are too large for you liking. If they are small (maybe < 20cm-1, they should however by zero) then it is likely that the frequencies are not in error by any significant degree (in my experience). 2. The second reason for the convergence criteria not to be met in the frequency log file is if the optimization was run with some constraints. The frequency is performed in the full 3n-6 space, regardless of anf constraints that you may have imposed in the optimization. The solution here is of course to remove the geometry constraints. I hope this is of some help to all. Kind Regards, Anthony P. Scott Research Officer Computational Chemistry Group Research School of Chemistry Australian National University Canberra, ACT, Australia From owner-chemistry@ccl.net Tue Jul 25 20:39:47 1995 Received: from sic4.cnea.edu.ar for rvgloss@criba.edu.ar by www.ccl.net (8.6.10/930601.1506) id UAA09658; Tue, 25 Jul 1995 20:32:44 -0400 Received: from criba.edu.ar by sic4.cnea.edu.ar with smtp (Smail3.1.28.1 #1) id m0sauNU-00043xC; Tue, 25 Jul 95 21:31 GMT-3:00 Received: by criba.edu.ar (4.1/SMI-4.1) id AA13083; Tue, 25 Jul 95 21:36:32 WST Date: Tue, 25 Jul 95 21:36:32 WST From: rvgloss@criba.edu.ar (Daniel Glossman) Message-Id: <9507260136.AA13083@criba.edu.ar> To: chemistry@ccl.net Subject: PROAIM for DOS/WINDOWS Dear netters: Is there anybody who has been succesful in porting the PROAIM/AIMPAC series of programs to the DOS or WINDOWS enviroment? Thanks in advance Daniel Glossman rvgloss@arcriba.edu.ar From owner-chemistry@ccl.net Tue Jul 25 22:54:46 1995 Received: from tiger.center.osaka-wu.ac.jp for tamtam@tiger.osaka-wu.ac.jp by www.ccl.net (8.6.10/930601.1506) id WAA10651; Tue, 25 Jul 1995 22:44:27 -0400 Received: by tiger.center.osaka-wu.ac.jp (4.2/2.7W-aka-wu-95060901) id AA08294; Wed, 26 Jul 95 11:38:38 JST Date: Wed, 26 Jul 95 11:38:38 JST From: Tsukamoto Message-Id: <9507260238.AA08294@tiger.center.osaka-wu.ac.jp> To: CHEMISTRY@ccl.net Subject: E-mail address of CCP5 Cc: tamtam@tiger.osaka-wu.ac.jp Dear CCL'ers, I'm looking for the E-mail address of CCP5 (Collaborative Computational Project No.5 on Molecular Dynamics,Monte Carlo and Lattice Simulations of Condensed Phases). Does anyone know it ? Thanking you in advance, I am Tamio Tsukamoto --------------------------------------------------------------------------- Tamio Tsukamoto Department of Natural Science E-mail: tamtam@center.osaka-wu.ac.jp Osaka Women's University Phone : +81 (0)722 22-4811 (ex.321) 2-1 Daisen-Cho, Sakai 590 Japan Fax : +81 (0)722 22-4791 ---------------------------------------------------------------------------