From chemistry-request@server.ccl.net Mon Aug 21 05:28:34 2000 Received: from qclgw.qcl.t.u-tokyo.ac.jp (qclgw.qcl.t.u-tokyo.ac.jp [133.11.70.190]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA26135 for ; Mon, 21 Aug 2000 05:28:33 -0400 Received: from ashura.qcl01.qcl.t.u-tokyo.ac.jp (ashura.qcl01.qcl.t.u-tokyo.ac.jp [192.168.1.1]) by qclgw.qcl.t.u-tokyo.ac.jp (8.8.7/3.7W/MGATE-20000124) with ESMTP id SAA00314 for ; Mon, 21 Aug 2000 18:28:23 +0900 Received: from localhost (localhost [127.0.0.1]) by ashura.qcl01.qcl.t.u-tokyo.ac.jp (8.9.3/3.7W/MHOST-19990324) with ESMTP id SAA17894; Mon, 21 Aug 2000 18:28:22 +0900 Message-Id: <200008210928.SAA17894@ashura.qcl01.qcl.t.u-tokyo.ac.jp> To: chemistry@ccl.net cc: abe@qcl.t.u-tokyo.ac.jp Subject: G98 solvent calculation error Date: Mon, 21 Aug 2000 18:28:22 +0900 From: AKINAGA Yoshinobu Dear all, I am calculating a reaction of lanthanide complex, including solent effects by PCM, using Gaussian 98. While I was performing single-point calculations at various molecular structure, I encountered an error message at particular molecular structure and the job stopped. I would like to ask you for help. Here is the last part of the output file. Cycle 149 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 3.44D-01 5.59D-01 8.58D-01 1.40D+00 CP: 2.99D+00 2.31D+00 2.56D+00 1.81D+00 E= -.191535890768486D+04 Delta-E= -.000074845192 DIIS: error= 2.33D-03 at cycle 10. Coeff: .290D-01 -.933D-03 -.208D-01 .413D-02 -.135D+00 .126D+00 Coeff: .943D-01 -.137D+00 -.335D-01 -.926D+00 RMSDP=9.96D-05 MaxDP=3.19D-03 Cycle 1 Pass 1 IDiag 1: TESSERA: too many vertices in a tessera Error termination via Lnk1e in /usr/pgm/g98/l502.exe. Job cpu time: 0 days 20 hours 9 minutes 9.1 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 2 Scr= 1 First, the SCF procedure converged in 149 cycles. Next, the program was begining to perform solvent calculation, but something wrong occured and the job stopped. Here is my route section. ---------------------------------------------------------------------- #p B3LYP/gen pseudo=read scf( maxcycle=1000) pop=full guess=cards 6d 1 0f scrf=(PCM,read,solvent=WATER) ---------------------------------------------------------------------- My question is as follows: What 'TESSERA: too many vertices in a tessera' means, and how I can overcome this difficulty ? Thanks in advance. =============================================================== Yoshinobu Akinaga Department of Applied Chemistry, Graduate School of Engineering, University of Tokyo, Tokyo 113-8656, Japan tel : 03-3812-2111(7252), E-mail : akinaga@qcl.t.u-tokyo.ac.jp =============================================================== From chemistry-request@server.ccl.net Mon Aug 21 06:20:43 2000 Received: from linus.imcm.cas.cz (Linus.imcm.cas.cz [147.231.77.250]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA26430 for ; Mon, 21 Aug 2000 06:20:42 -0400 Received: from thales (thales.imcm.cas.cz [147.231.77.130]) by linus.imcm.cas.cz (8.9.3/8.9.3) with ESMTP id MAA28036 for ; Mon, 21 Aug 2000 12:20:32 +0200 Message-Id: <200008211020.MAA28036@linus.imcm.cas.cz> From: "Petr Toman" To: chemistry@ccl.net Date: Mon, 21 Aug 2000 12:21:50 +0200 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCL: ESP fit and symmetry in G98 Reply-to: toman@imc.cas.cz Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12a) Dear CCL members, I am calculating the atomic charges of some symmetric molecules by means of the Merz-Kollman fitting. The conformations as well as the density matrices are symmetric, but the resulting MK charges are completely asymmetric (the differences are more than 0.2 !!!). Does anybody know the reason? It seems that using a higher point density by means of IOp(6/41=10,6/42=17) helps a bit. I tried also IOp(6/41=20,6/42=35) but in this case an error occurred: 287560 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Convergence failure in SVDSol. Error termination via Lnk1e in /software/g98-a7/sgi_65/g98/l602.exe. Does anybody know how can I control the convergence in SVDSol (maybe some limit of the number of steps)? Thank you in advance for any help. Yours, Petr Toman From chemistry-request@server.ccl.net Mon Aug 21 10:49:37 2000 Received: from mcmail.cis.McMaster.CA (mattacf@mcmail.CIS.McMaster.CA [130.113.64.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA28269 for ; Mon, 21 Aug 2000 10:49:37 -0400 Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA with ESMTP id KAA00148 for ; Mon, 21 Aug 2000 10:49:24 -0400 (EDT) Date: Mon, 21 Aug 2000 10:49:23 -0400 (EDT) From: "C.F. Matta" To: CHEMISTRY@ccl.net Subject: How to rotate a PostScript file? (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi there, Can you help me with the command to be inserted in a postscript file which will rotate the image by a specified angle? (I need this because there is a program to superpose 2 PS files into a third PS file, and therefore I need this freedom to orient the files). Thanks a lot. Cherif F. Matta ___________________________________________________________________________ Cherif F. Matta tel. (905) 525-9140 ext. 22502 Chemistry Department fax (905) 522-2509 McMaster University _______________________ Hamilton, Ontario, CANADA L8S 4M1. | "Choice not chance ....................................................| determines one's Member of the Board of Governors of the University | destiny". Anonymous ___________________________________________________________________________ From chemistry-request@server.ccl.net Mon Aug 21 11:56:25 2000 Received: from vytautas.vdu.lt (mail@vytautas.vdu.lt [193.219.38.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA28575 for ; Mon, 21 Aug 2000 11:56:11 -0400 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp for chemistry@ccl.net id 13QtvP-0002hl-00; Mon, 21 Aug 2000 17:55:47 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id RAA00759 for ; Mon, 21 Aug 2000 17:55:47 +0200 (GMT) Message-ID: <39A129E7.1DEDBF99@vaidila.vdu.lt> Date: Mon, 21 Aug 2000 06:08:55 -0700 From: "art'" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: CCL: misfit of PES scans of G94W ... ??? Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Hi, dear CCL'ers, I have used the following non-standart route to calculate PES, including 6th layer to calculate MO for each point: 1/38=1/1,8; 2/12=2,17=6,18=5/2; 3/11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,6=3,7=512,38=4,44=35110/2; 6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1; 1//8(1); 99/9=1/99; 2//2; 3/11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,6=3,7=512,38=4,44=35110/2; 6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1; 1//8(-5); 99/9=1/99; There were two parametres, which were chosen to change during scans. The problem : I have made the second scan for the same system to test the results and found that the energies of heat of formation, HOMO and other MO's WERE NOT THE SAME ...! Why? The second testing scan had only few scan points as it was only for test reason of the first one, but these some chosen points were the same I have calculated before. It is maybe worth to mention that the starting poit was not the same as before in the first scan. I think the answer may be there : 1. The initial guess for the second test scan was different. As I think the later steps takes the first initial guess, there maybe disagreement is the identical points of PES. 2. Corse integrating grid (35110) and convergence (set to 3). 3. .... ? (your opinion) The answers will be summurised. Have a good day A.Ziemys *Vytautas Magnus Universitu Ins. of Biochemistry Dept. of Biology Lab. of Enzymatic chemistry Vileikos 8 Mokslininku 12 LT-3035, Kaunas Vilnius Lithuania Lithuania From chemistry-request@server.ccl.net Mon Aug 21 13:10:25 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA28899 for ; Mon, 21 Aug 2000 13:10:25 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id NAA30310; Mon, 21 Aug 2000 13:10:10 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 21 Aug 2000 13:10:14 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V5.2-32 #33820) with ESMTP id <0FZN00B3HJVI69@lvlmail.unitedcatalysts.com>; Mon, 21 Aug 2000 13:14:06 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id <3YY6MW73>; Mon, 21 Aug 2000 13:08:32 -0400 Content-return: allowed Date: Mon, 21 Aug 2000 13:08:31 -0400 From: "Shobe, Dave" Subject: model chemistries w/o optimization To: "'CCL'" , "'help@gaussian.com'" Message-id: <157A51F55AAAD3119CD70008C7B1629D6384DB@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="iso-8859-1" Normally, model chemistries such as G2 and CBS-4 include an optimization step, and normally, this is desired. But is there a way to do the energy evaluations only? I'd like to calculate a vertical ionization energy for something I've calculated at the CBS-4 level. --David Shobe From chemistry-request@server.ccl.net Mon Aug 21 13:20:29 2000 Received: from herald.cc.purdue.edu (herald.cc.purdue.edu [128.210.11.29]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA28990 for ; Mon, 21 Aug 2000 13:20:28 -0400 Received: from [209.178.159.97] by herald.cc.purdue.edu with ESMTP for CHEMISTRY@ccl.net; Mon, 21 Aug 2000 12:20:13 -0500 Mime-Version: 1.0 Message-Id: Date: Mon, 21 Aug 2000 10:26:04 -0800 To: CHEMISTRY@ccl.net From: Eric Scerri Subject: orbitals and orbital holes Content-Type: text/plain; charset="us-ascii" ; format="flowed" Dear list, The Nature article which claimed to have observed atomic orbitals in fact claimed to have observed an orbital hole. What exactly is the reltionship between an orbital and an orbital hole? In what sense if any are they complementary? How would the elelctron density arising >from a particular orbital relate to the electron density arising from the corresponding hole? Is it reasonable to expect a d orbital hole to "look like" a d orbital itself? regards, ------------------------------------------------- Eric Scerri PhD, Visiting Professor, Department of Chemistry & Biochemistry, UCLA, Los Angeles, CA 90095 USA Editor of "Foundations of Chemistry" http://www.wkap.nl/journalhome.htm/1386-4238 From chemistry-request@server.ccl.net Mon Aug 21 15:26:44 2000 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA29563 for ; Mon, 21 Aug 2000 15:26:44 -0400 Received: from syr.edu (syru33-244.syr.edu [128.230.33.244]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id PAA15587 for ; Mon, 21 Aug 2000 15:26:44 -0400 (EDT) Message-ID: <39A18535.564BADF4@syr.edu> Date: Mon, 21 Aug 2000 15:38:29 -0400 From: Damian Allis Reply-To: dgallis@syr.edu X-Mailer: Mozilla 4.73 (Macintosh; U; PPC) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: CI Geometry Optimization Error in MOPAC2000 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings all! In trying to optimize the ground state geometry of a charge transfer species in MOPAC2000 using CI, I get the following error for the C.I.=4 case: THE BAB MATRIX OF ORDER 11 IS SINGULAR IN DERI2 THE RELAXATION IS STOPPED AT THIS POINT. RELAXATION ENDED IN DERI2 AFTER 10 CYCLES REQUIRED CONVERGENCE THRESHOLD ON RESIDUALS = 0.000010000 HIGHEST RESIDUAL ON 1 GRADIENT COMPONENTS = 0.811538357 ELAPSED TIME IN RELAXATION 12868.881 SECOND The AM1 optimization goes without a problem, and the C.I.=2 optimization, while the heat of formation is 40 kcal/mol higher and the dipole is 1/10 that of the CI-less AM1 calculation, works fine as well (all things considered). It is at the case of C.I.=4 that my problems start to arise. I've tried a variety of MECI and converger keyword options, but have had no success. Is there something someone's found to get around this problem? Or is this a new one on everyone else, too? thanks in advance, Damian ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Home Address: | Chemistry Address: 349 Buckingham Ave. | 2-023 Center for Sci&Tech Syracuse, NY 13210 | Syracuse University email: dgallis@syr.edu | Syracuse, NY 13244 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#8^(= -)*-+-< everything about me : web.syr.edu/~dgallis/ Nanoworks, Inc. : www.nanoworksinc.com/ CSIR : www.csir.org/ Cornucopia Music : www.cornucopiamusic.com/ From chemistry-request@server.ccl.net Sun Aug 20 12:55:00 2000 Received: from kr-outmail1.lycos.co.kr ([211.51.63.160]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA22399 for ; Sun, 20 Aug 2000 12:54:50 -0400 Message-Id: <200008201654.MAA22399@server.ccl.net> From: "김선애" To: CHEMISTRY@ccl.net Subject: UB3LYP Frequency Calculation Error Date: Mon, 21 Aug 2000 01:54:14 +0900 (KST) MIME-Version: 1.0 X-Mailer: SoftForum-WebMail 1.0 Content-Type: text/plain; charset=euc-kr Content-Transfer-Encoding: 8bit Dear CCLers, I performed frequency calculation on o-cresol cation(doublet state) at the UB3LYP/6-311+G** level. The calculation is carried out using Gaussian 98. Here is the input. %chk=crsbh #P B3LYP/6-311+G(D,P) OPT Freq Geom=Check Guess=Read TEST o-cresol cation: Opt & Freq at B3LYP/6-311+G** 1 2 The first part of this compound job, optimization is terminated normally. However, the frequency calculation is done abnormally with the following error: Error #1 in AlGdDF. Error termination via Lnk1e in /home/g98/l1002.exe. I've never seen this error before. Why the job is terminated abnormally? What should I do in order to get the result? Please, Give me a tip of advice. Sincerely yours, nursekim..... ---------------------------------------------------------------- 한 번 가입하면 메일 + 홈페이지 + 동호회를 평생 무료로 ! Lycos Korea Inc. http://www.lycos.co.kr ---------------------------------------------------------------- From chemistry-request@server.ccl.net Mon Aug 21 00:39:46 2000 Received: from web6202.mail.yahoo.com (web6202.mail.yahoo.com [128.11.22.113]) by server.ccl.net (8.8.7/8.8.7) with SMTP id AAA24710 for ; Mon, 21 Aug 2000 00:39:45 -0400 Message-ID: <20000821043935.9417.qmail@web6202.mail.yahoo.com> Received: from [207.137.9.9] by web6202.mail.yahoo.com; Sun, 20 Aug 2000 21:39:35 PDT Date: Sun, 20 Aug 2000 21:39:35 -0700 (PDT) From: Iraj Daizadeh Subject: QSAR modern literature and software reviews. To: chemistry@ccl.net, steven.creve@chem.kuleuven.ac.be, daizadeh@yahoo.com MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hopefully, this email is not adding to the redundancy of the CCL. I am in search of modern (< 2 year) reviews of the state of QSAR and related topics...any suggestions would be most appreciated -- including the most active groups in the field. Also, software would be most appreicated both freeware and commercial. I will summarize... (Steven Creve of the Labo Quantumchemie group requested the same information circa 6 Jan 1999; I am not aware of a summary. Dr. Creve if you would like please send me your list -- I will include it...) Thanks, Iraj. __________________________________________________ Do You Yahoo!? Yahoo! Mail � Free email you can access from anywhere! http://mail.yahoo.com/ From chemistry-request@server.ccl.net Mon Aug 21 04:11:01 2000 Received: from pollux.chem.umn.edu (pollux.chem.umn.edu [128.101.156.56]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA25625 for ; Mon, 21 Aug 2000 04:11:01 -0400 Received: (from cramer@localhost) by pollux.chem.umn.edu (8.9.3/8.9.3) id DAA08710; Mon, 21 Aug 2000 03:10:49 -0500 (CDT) From: Christopher Cramer Message-Id: <200008210810.DAA08710@pollux.chem.umn.edu> Subject: TCA New Century Issue To: chemistry@ccl.net Date: Mon, 21 Aug 2000 03:10:49 -0500 (CDT) X-Mailer: ELM [version 2.5 PL2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit Colleagues, A few months ago, I posted the below message to CCL describing the New Century issue of Theoretical Chemistry Accounts. Since then, I, Springer (the publisher), and other members of the Editorial Board have received many requests for copies of the issue. Based on this demand, Springer has decided to reprint it. In particular, Springer plans to reprint the issue and make it available on a pre-release order basis, i.e., they will print in September a number equivalent to the orders they have received. The issue will have the formal status of a book, including an ISBN: Cramer, C.J., Truhlar, D.G.: Theoretical Chemistry Accounts � New Century Issue, ISBN 3-540-67867-0. The price is DM 79.00 (approx. US-$ 40.00). For those interested, the issue can be ordered by: (1) E-mail to service@springer.de citing the bibliographic information above; or (2) From Springer's Web site http://www.springer.de/customers/oder_books.html--click Order from the Online Catalogue and search for the ISBN above. We hope the theoretical community, and in particular students, will find this issue a useful resource. Sincerely, Chris Cramer and Don Truhlar Editor and Associate Editor, TCA ********** Last month, Theoretical Chemistry Accounts (TCA) published its New Century Issue. Each member of the editorial board selected one or more papers from the 20th century and wrote a 2-4 page perspective on the influence that the work had on theoretical chemistry/computational chemistry/molecular modeling. One of the motivations for this issue was to provide a historical context that would be readily accessible to newcomers to the field. I attach below the Table of Contents, hoping it will be of interest to List subscribers. If your library subscribes to TCA, you can probably access the issue online at http://link.springer.de/link/service/journals/00214/tocs/t0103003.htm Apologies for some non-ASCII characters and some odd wraps of long titles. Chris Cramer Editor, TCA Table of Contents Vol. 103 Issue 3/4 C.J. Cramer, D.G. Truhlar: preface: A new century of theoretical chemistry Theor Chem Acc 103 (2000) 3/4, 167-167 DOI 10.1007/s002149900104 Article in PDF format (32 KB) Bernd Artur Hess: perspective: Perspective on "Zur Quantentheorie der Spektrallinien" Sommerfeld A (1916) Ann Phys (Leipzig) 51:1-94, 125-167 Theor Chem Acc 103 (2000) 3/4, 168-170 DOI 10.1007/s002149900081 Article in PDF format (73 KB) B. M. Pettitt: perspective: A Perspective on "Volume and heat of hydration of ions" Born M (1920) Z Phys 1: 45 Theor Chem Acc 103 (2000) 3/4, 171-172 DOI 10.1007/s002149900036 Article in PDF format (57 KB) John C. Tully: perspective: Perspective on "Zur Quantentheorie der Molekeln" Born M, Oppenheimer R (1927) Ann Phys 84: 457 Theor Chem Acc 103 (2000) 3/4, 173-176 DOI 10.1007/s002149900049 Article in PDF format (101 KB) Gernot Frenking: perspective: Perspective on "Wechselwirkung neutraler Atome und hom쉙polare Bindung nach der Quantenmechanik" Heitler W, London F (1927) Z Phys 44: 455-472 Theor Chem Acc 103 (2000) 3/4, 177-179 DOI 10.1007/s002149900040 Article in PDF format (78 KB) Trygve Helgaker, Wim Klopper: perspective: Perspective on "Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium" Hylleraas EA (1929) Z Phys 54: 347-366 Theor Chem Acc 103 (2000) 3/4, 180-181 DOI 10.1007/s002149900051 Article in PDF format (58 KB) Werner Kutzelnigg: perspective: Perspective on "Quantum mechanics of many-electron systems" Dirac PAM (1929) Proc R Soc Lond Ser A 123: 714 Theor Chem Acc 103 (2000) 3/4, 182-186 DOI 10.1007/s002149900029 Article in PDF format (99 KB) Gernot Frenking: perspective: Perspective on "Quantentheoretische Beitr둮e zum Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter Beziehungen" H웒kel E (1931) Z Phys 70: 204-286 Theor Chem Acc 103 (2000) 3/4, 187-189 DOI 10.1007/s002149900023 Article in PDF format (86 KB) George A. Petersson: perspective: Perspective on "The activated complex in chemical reactions" Eyring H (1935) J Chem Phys 3: 107 Theor Chem Acc 103 (2000) 3/4, 190-195 DOI 10.1007/s002149900102 Article in PDF format (113 KB) Jacopo Tomasi: perspective: Cavity and reaction field: "robust" concepts. Perspective on "Electric moments of molecules in liquids" Onsager L (1936) J Am Chem Soc 58: 1486 Theor Chem Acc 103 (2000) 3/4, 196-199 DOI 10.1007/s002149900044 Article in PDF format (77 KB) Bruce C. Garrett: perspective: Perspective on "The transition state method" Wigner E (1938) Trans Faraday Soc 34: 29-41 Theor Chem Acc 103 (2000) 3/4, 200-204 DOI 10.1007/s002149900046 Article in PDF format (82 KB) C. R. A. Catlow: perspective: Perspective on "Conduction in polar crystals. I. Electrolyte conduction in solid salts" Mott NF, Littleton MJ (1938) Trans Faraday Soc 34: 485 Theor Chem Acc 103 (2000) 3/4, 205-208 DOI 10.1007/s002149900035 Article in PDF format (171 KB) Susan C. Tucker: perspective: Reaction rates in condensed phases. Perspective on "Brownian motion in a field of force and the diffusion model of chemical reactions" Kramers HA (1940) Physica 7:284 Theor Chem Acc 103 (2000) 3/4, 209-211 DOI 10.1007/s002149900074 Article in PDF format (68 KB) Daan Frenkel: perspective: Perspective on "The effect of shape on the interaction of colloidal particles" Onsager L (1949) Ann NY Acad Sci 51: 627 Theor Chem Acc 103 (2000) 3/4, 212-213 DOI 10.1007/s002149900018 Article in PDF format (49 KB) Pekka Pyykk�: perspective: Perspective on Norman Ramsey's theories of NMR chemical shifts and nuclear spin-spin coupling Phys Rev 77: 567 (1950) to Phys Rev 91: 303 (1953) Theor Chem Acc 103 (2000) 3/4, 214-216 DOI 10.1007/s002149900011 Article in PDF format (89 KB) Michael C. Zerner: perspective: Perspective on "New developments in molecular orbital theory" Roothaan CCJ (1951) Rev Mod Phys 23: 69-89 Theor Chem Acc 103 (2000) 3/4, 217-218 DOI 10.1007/s002149900010 Article in PDF format (73 KB) Shigeki Kato: perspective: Perspective on "A molecular orbital theory of reactivity in aromatic hydrocarbons" Fukui K, Yonezawa T, Shingu H (1952) J Chem Phys 20: 722 Theor Chem Acc 103 (2000) 3/4, 219-220 DOI 10.1007/s002149900031 Article in PDF format (51 KB) Michael B. Hall: perspective: Perspective on "The spectra and electronic structure of the tetrahedral ions MnO-4, CrO-4, and ClO-4" Wolfsberg M, Helmholz L (1952) J Chem Phys 20:837-843 Theor Chem Acc 103 (2000) 3/4, 221-224 DOI 10.1007/s002149900058 Article in PDF format (86 KB) William L. Jorgensen: perspective: Perspective on "Equation of state calculations by fast computing machines" Metropolis N, Rosenbluth AE, Rosenbluth MN, Teller AH, Teller E (1953) J Chem Phys 21: 1087-1092 Theor Chem Acc 103 (2000) 3/4, 225-227 DOI 10.1007/s002149900053 Article in PDF format (80 KB) Bj쉜n O. Roos: perspective: Perspective on "Quantum theory of many-particle systems I, II, and III" L쉢din P-O (1955) Phys Rev 97:1474-1520 Theor Chem Acc 103 (2000) 3/4, 228-230 DOI 10.1007/s002149900076 Article in PDF format (188 KB) Jos� M. Lluch: perspective: Perspective on "On the theory of oxidation-reduction reactions involving electron transfer. I" Marcus RA (1956) J Chem Phys 24: 966-978 Theor Chem Acc 103 (2000) 3/4, 231-233 DOI 10.1007/s002149900016 Article in PDF format (73 KB) Daan Frenkel: perspective: Perspective on "Statistical mechanical theory of irreversible processes. I. General theory and simple applications to magnetic and conduction problems." Kubo R (1957) J Phys Soc Jpn 12: 570 Theor Chem Acc 103 (2000) 3/4, 234-235 DOI 10.1007/s002149900019 Article in PDF format (46 KB) William H. Miller: perspective: Using classical mechanics in a quantum framework. Perspective on "Semiclassical description of scattering" Ford KW, Wheeler JA (1959) Ann Phys (NY) 7: 259 Theor Chem Acc 103 (2000) 3/4, 236-237 DOI 10.1007/s002149900012 Article in PDF format (68 KB) J뇆os G. �ngy뇆: perspective: Chemical building blocks in quantum chemical calculations. Perspective on "The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices" McWeeny R (1959) Proc R Soc Lond Ser A 253: 242-259 Theor Chem Acc 103 (2000) 3/4, 238-241 DOI 10.1007/s002149900048 Article in PDF format (87 KB) David R. Yarkony: perspective: Perspective on "Some recent developments in the theory of molecular energy levels" Longuet-Higgins HC (1961) Adv Spectrosc 2:429-472. The geometric phase effect Theor Chem Acc 103 (2000) 3/4, 242-247 DOI 10.1007/s002149900061 Article in PDF format (139 KB) Mark S. Gordon, Jan H. Jensen: perspective: Perspective on "The physical nature of the chemical bond" Ruedenberg K (1962) Rev Mod Phys 34: 326-376 Theor Chem Acc 103 (2000) 3/4, 248-251 DOI 10.1007/s002149900034 Article in PDF format (83 KB) Myung-Hwan Whangbo: perspective: Perspective on "An extended H웒kel theory. I. Hydrocarbons" Hoffmann R (1963) J Chem Phys 39:1397-1412 Theor Chem Acc 103 (2000) 3/4, 252-256 DOI 10.1007/s002149900064 Article in PDF format (100 KB) Richard Lavery: perspective: Perspective on "Stereochemistry of polypeptide chain conformations" Ramachandran GN, Ramakrishnan C, Sasisekharan V (1963) J Mol Biol 7: 95-9 Theor Chem Acc 103 (2000) 3/4, 257-258 DOI 10.1007/s002149900022 Article in PDF format (54 KB) Matthias Ernzerhof, Gustavo E. Scuseria: perspective: Perspective on "Inhomogeneous electron gas" Hohenberg P, Kohn W (1964) Phys Rev 136: B864 Theor Chem Acc 103 (2000) 3/4, 259-262 DOI 10.1007/s002149900030 Article in PDF format (87 KB) Peter J. Rossky: perspective: Perspective on "Correlations in the motion of atoms in liquid argon" Rahman A (1964) Phys Rev 136: 405 Theor Chem Acc 103 (2000) 3/4, 263-264 DOI 10.1007/s002149900020 Article in PDF format (48 KB) E. J. Baerends: perspective: Perspective on "Self-consistent equations including exchange and correlation effects" Kohn W, Sham LJ (1965) Phys Rev A 140:133-1138 Theor Chem Acc 103 (2000) 3/4, 265-269 DOI 10.1007/s002149900067 Article in PDF format (101 KB) George C. Schatz: perspective: Perspective on "Exchange reactions with activation energy. I. Simple barrier potential for (H, H2)" Karplus M, Porter RN, Sharma RD (1965) J Chem Phys 43: 3259-3287 Theor Chem Acc 103 (2000) 3/4, 270-272 DOI 10.1007/s002149900043 Article in PDF format (66 KB) Rodney J. Bartlett: perspective: Perspective on "On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods" C뭱ek J (1966) J Chem Phys 45:4256 Theor Chem Acc 103 (2000) 3/4, 273-275 DOI 10.1007/s002149900060 Article in PDF format (72 KB) Uzi Kaldor: perspective: Multireference many-body methods. Perspective on "Linked-cluster expansions for the nuclear many-body problem" Bradow BH (1967) Rev Mod Phys 39: 771 Theor Chem Acc 103 (2000) 3/4, 276-277 DOI 10.1007/s002149900014 Article in PDF format (52 KB) Clifford E. Dykstra: perspective: Finding the way through intermolecular forces. Perspective on "Permanent and induced molecular moments and long-range intermolecular forces" Buckingham AD (1967) Adv Chem Phys 12: 107-142 Theor Chem Acc 103 (2000) 3/4, 278-280 DOI 10.1007/s002149900039 Article in PDF format (60 KB) Donald J. Kouri, David K. Hoffman: perspective: Perspective on "Molecular collisions. VIII" Curtiss CF (1968) J Chem Phys 49:1952-1957 Theor Chem Acc 103 (2000) 3/4, 281-285 DOI 10.1007/s002149900070 Article in PDF format (100 KB) K. D. Jordan: perspective: Perspective on "Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening bonds" Hoffmann R, Imamura A, Hehre WJ (1968) J Am Chem Soc 90: 1499-1509 Theor Chem Acc 103 (2000) 3/4, 286-288 DOI 10.1007/s002149900041 Article in PDF format (88 KB) Odile Eisenstein: perspective: Perspective on "Intermolecular orbital theory of the interactions between conjugated systems." I General theory; II Thermal and photochemical cycloadditions Salem L (1968) J Am Chem Soc 90: 543, 553 Theor Chem Acc 103 (2000) 3/4, 289-291 DOI 10.1007/s002149900054 Article in PDF format (77 KB) D. Thirumalai: perspective: Two landmarks in polymer physics: the Edwards model and de Gennes' observation Theor Chem Acc 103 (2000) 3/4, 292-293 DOI 10.1007/s002149900096 Article in PDF format (55 KB) H. Bernhard Schlegel: perspective: Perspective on "Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory" Pulay P (1969) Mol Phys 17: 197-204 Theor Chem Acc 103 (2000) 3/4, 294-296 DOI 10.1007/s002149900024 Article in PDF format (69 KB) Reinhard Schinke: perspective: Perspective on "Semiclassical theory of atom-diatom collisions: path integrals and the classical S matrix" Miller WH (1970) J Chem Phys 53: 1949-1959 Theor Chem Acc 103 (2000) 3/4, 297-299 DOI 10.1007/s002149900026 Article in PDF format (83 KB) John Z.H. Zhang, D. H. Zhang: perspective: Quantum wavepacket approach to chemical reaction dynamics. Perspective on "Dynamics of the collinear H + H2 reaction. I. Probability density and flux" McCullough EA Jr, Wyatt RE (1971) J Chem Phys 54: 3578 Theor Chem Acc 103 (2000) 3/4, 300-305 DOI 10.1007/s002149900017 Article in PDF format (133 KB) Peter Kollman: perspective: Perspective on "Molecular dynamics study of liquid water" Rahman A, Stillinger FH (1971) J Chem Phys 55: 3336-3359 Theor Chem Acc 103 (2000) 3/4, 306-307 DOI 10.1007/s002149900052 Article in PDF format (51 KB) Christopher J. Cramer: perspective: Sugar anomerism - a short and sweet digression Perspective on "The application of ab initio molecular orbital theory to the anomeric effect" Jeffrey GA, Pople JA, Radom L (1972) Carbohydr Res 25:117 Theor Chem Acc 103 (2000) 3/4, 308-310 DOI 10.1007/s002149900068 Article in PDF format (63 KB) Dennis R. Salahub: perspective: From X-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on "Chemical bonding of a molecular transition-metal ion in a crystalline environment" Johnson KH, Smith FC Jr (1972) Phys Rev B 5: 831-843 Theor Chem Acc 103 (2000) 3/4, 311-312 DOI 10.1007/s002149900098 Article in PDF format (59 KB) A. P. J. Jansen, R.A. van Santen: perspective: Perspective on "Self-consistent molecular Hartree-Flock-Slater calculations" Baerends EJ, Ellis DE, Ros P (1973) Chem Phys 2:41 Theor Chem Acc 103 (2000) 3/4, 313-314 DOI 10.1007/s002149900071 Article in PDF format (50 KB) Petr C뇊sky, Rudolf Zahradn뭟: perspective: Perspective on "MO approach to electronic spectra of radicals" C뇊sky P, Zahradn뭟 R (1973) Top Curr Chem 43: 1 Theor Chem Acc 103 (2000) 3/4, 315-316 DOI 10.1007/s002149900091 Article in PDF format (68 KB) Michael A. Robb: perspective: Perspective on "Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems" Paldus J (1974) J Chem Phys 61: 5321 Theor Chem Acc 103 (2000) 3/4, 317-321 DOI 10.1007/s002149900050 Article in PDF format (95 KB) Hans-Joachim Werner: perspective: Perspective on "Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions" Wilfried Meyer (1976) J Chem Phys 64: 2901 Theor Chem Acc 103 (2000) 3/4, 322-325 DOI 10.1007/s002149900097 Article in PDF format (77 KB) David C. Clary: perspective: Perspective on "Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H + H2" Schatz GC, Kuppermann A (1976) J Chem Phys 65: 4668-4692 Theor Chem Acc 103 (2000) 3/4, 326-327 DOI 10.1007/s002149900032 Article in PDF format (57 KB) Jiali Gao: perspective: Perspective on "Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme" Warshel A, Levitt M (1976) J Mol Biol 103:227-249 Theor Chem Acc 103 (2000) 3/4, 328-329 DOI 10.1007/s002149900077 Article in PDF format (49 KB) K. N. Houk: perspective: Perspective on "Theoretical interpretation of 1-2 asymmetric induction. The importance of antiperiplanarity" Anh NT, Eisenstein O (1977) Nouv J Chim 1: 61-70 Theor Chem Acc 103 (2000) 3/4, 330-331 DOI 10.1007/s002149900037 Article in PDF format (64 KB) David A. Case: perspective: Perspective on "Dynamics of folded proteins" McCammon JA, Gelin BR, Karplus M (1977) Nature 267: 585-590 Theor Chem Acc 103 (2000) 3/4, 332-334 DOI 10.1007/s002149900025 Article in PDF format (78 KB) B. J. Berne: perspective: Perspective on "Statistical mechanics of isomerization dynamics in liquids and the transition state approximation" Chandler D (1978) J Chem Phys 68:2959 Theor Chem Acc 103 (2000) 3/4, 335-336 DOI 10.1007/s002149900059 Article in PDF format (51 KB) Arieh Warshel: perspective: Perspective on "The energetics of enzymatic reactions" Warshel A (1978) Proc Natl Acad Sci USA 75: 5250 Theor Chem Acc 103 (2000) 3/4, 337-339 DOI 10.1007/s002149900047 Article in PDF format (70 KB) James R. Chelikowsky: perspective: The origin of the pseudopotential density functional method. Perspective on "Microscopic theory of phase transformation and lattice dynamics of Si" Yin MT, Cohen ML (1980) Phys Rev Lett 45:1004-1007 Theor Chem Acc 103 (2000) 3/4, 340-342 DOI 10.1007/s002149900056 Article in PDF format (71 KB) F. Javier Luque, Josep Maria L뾭ez, Modesto Orozco: perspective: Perspective on "Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects" Miertus S, Scrocco E, Tomasi J (1981) Chem Phys 55: 117 Theor Chem Acc 103 (2000) 3/4, 343-345 DOI 10.1007/s002149900013 Article in PDF format (124 KB) Yingkai Zhang, Weitao Yang: perspective: Perspective on "Density-functional theory for fractional particle number: derivative discontinuities of the energy" Perdew JP, Parr RG, Levy M, Balduz JL Jr Theor Chem Acc 103 (2000) 3/4, 346-348 DOI 10.1007/s002149900021 Article in PDF format (78 KB) Donald G. Truhlar: perspective: Perspective on "Principles for a direct SCF approach to LCAO-MO ab initio calculations" Alml쉌 J, Faegri K Jr, Korsell K (1982) J Comput Chem 3:385-399 Theor Chem Acc 103 (2000) 3/4, 349-352 DOI 10.1007/s002149900072 Article in PDF format (68 KB) Paul W. Ayers, Mel Levy: perspective: Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity" Parr RG, Yang W (1984) J Am Chem Soc 106: 4049-4050 Theor Chem Acc 103 (2000) 3/4, 353-360 DOI 10.1007/s002149900093 Article in PDF format (129 KB) Krishnan Raghavachari: perspective: Perspective on "Density functional thermochemistry. III. The role of exact exchange" Becke AD (1993) J Chem Phys 98:5648 - 52 Theor Chem Acc 103 (2000) 3/4, 361-363 DOI 10.1007/s002149900065 Article in PDF format (65 KB) From chemistry-request@server.ccl.net Mon Aug 21 05:58:07 2000 Received: from vytautas.vdu.lt (mail@vytautas.vdu.lt [193.219.38.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA26293 for ; Mon, 21 Aug 2000 05:58:04 -0400 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp for chemistry@ccl.net id 13Qntv-0001uw-00; Mon, 21 Aug 2000 11:29:51 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id LAA21593 for ; Mon, 21 Aug 2000 11:29:50 +0200 (GMT) Message-ID: <39A0CF6E.BE40AD59@vaidila.vdu.lt> Date: Sun, 20 Aug 2000 23:42:55 -0700 From: "art'" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 CC: CCL Subject: CCL: misfit of PES scans of G94W ... ??? References: <200008140732.JAA21112@josiah.phc.chalmers.se> <004f01c00837$e9b2b340$bd188489@nus.edu.sg> Content-Type: multipart/alternative; boundary="------------44E91A5F479051D16C8488CF" --------------44E91A5F479051D16C8488CF Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, dear CCL'ers, I have used the following non-standart route to calculate PES, including 6th layer to calculate MO for each point: 1/38=1/1,8; 2/12=2,17=6,18=5/2; 3/11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,6=3,7=512,38=4,44=35110/2; 6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1; 1//8(1); 99/9=1/99; 2//2; 3/11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,6=3,7=512,38=4,44=35110/2; 6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1; 1//8(-5); 99/9=1/99; There were two parametres, which were chosen to change during scans. The problem : I have made the second scan for the same system to test the results and found that the energies of heat of formation, HOMO and other MO's WERE NOT THE SAME ...! Why? The second testing scan had only few scan points as it was only for test reason of the first one, but these some chosen points were the same I have calculated before. It is maybe worth to mention that the starting poit was not the same as before in the first scan. I think the answer may be there : 1. The initial guess for the second test scan was different. As I think the later steps takes the first initial guess, there maybe disagreement is the identical points of PES. 2. Corse integrating grid (35110) and convergence (set to 3). 3. .... ? (your opinion) The answers will be summurised. Have a good day A.Ziemys *Vytautas Magnus Universitu Ins. of Biochemistry Dept. of Biology Lab. of Enzymatic chemistry Vileikos 8 Mokslininku 12 LT-3035, Kaunas Vilnius Lithuania Lithuania --------------44E91A5F479051D16C8488CF Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, dear CCL'ers,

I have used the following non-standart route to calculate PES, including 6th layer to calculate MO for each point:

 1/38=1/1,8;
 2/12=2,17=6,18=5/2;
 3/11=9,25=1,30=1/1,2,3;
 4//1;
 5/5=2,6=3,7=512,38=4,44=35110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1;
 1//8(1);
 99/9=1/99;
 2//2;
 3/11=9,25=1,30=1/1,2,3;
 4/5=5,16=2/1;
 5/5=2,6=3,7=512,38=4,44=35110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1;
 1//8(-5);
 99/9=1/99;

There were two parametres, which were chosen to change during scans. The problem : I have made the second scan for the same system to test the results and found that the energies of heat of formation, HOMO and other MO's WERE NOT THE SAME ...! Why? The second testing scan had only few scan points as it was only for test reason of the first one, but these some chosen points were the same I have calculated before. It is maybe worth to mention that the starting poit was not the same as before in the first scan.

I think the answer may be there :

1. The initial guess for the second test scan was different. As I think the later steps takes the first initial guess, there maybe disagreement is the identical points of PES.
2. Corse integrating grid (35110) and convergence (set to 3).
3.  .... ? (your opinion)
The answers will be summurised.
Have a good day

A.Ziemys

*Vytautas Magnus Universitu          Ins. of Biochemistry
Dept. of Biology                             Lab. of Enzymatic chemistry
Vileikos 8                                       Mokslininku 12
LT-3035, Kaunas                           Vilnius
Lithuania                                         Lithuania --------------44E91A5F479051D16C8488CF-- From chemistry-request@server.ccl.net Mon Aug 21 06:30:36 2000 Received: from smtp.csc.fi (pobox5.csc.fi [193.166.0.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA26497 for ; Mon, 21 Aug 2000 06:30:35 -0400 Received: from isosirri (isosirri.csc.fi [193.166.1.218]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with SMTP id NAA07629 for ; Mon, 21 Aug 2000 13:30:25 +0300 From: "Leif Laaksonen" To: "Chemistry@Ccl. Net" Subject: Plotting Jaguar structures and properties with gOpenMol Date: Mon, 21 Aug 2000 13:35:02 +0300 Message-ID: MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0012_01C00B74.9BDA22D0" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 This is a multi-part message in MIME format. ------=_NextPart_000_0012_01C00B74.9BDA22D0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Dear CCL members, I have modified gOpenMol (http://www.csc.fi/~laaksone/gopenmol/) to read molecular structures from the Jaguar (http://www.schrodinger.com) output files and display Jaguar orbitals, densities and potentials. I myself don't have the Jaguar program so I can't do the detailed testing. If there is any kind soul who is using Jaguar and would be interested to act like a tester please let me know directly (Leif.Laaksonen@csc.fi) so that I could remove the possible bugs from the code. I can provide a prealpha version of gOpenMol 2.0 now for Windows 95/98/NT/2000. Yours, -leif laaksonen ------=_NextPart_000_0012_01C00B74.9BDA22D0 Content-Type: text/x-vcard; name="Leif Laaksonen.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="Leif Laaksonen.vcf" BEGIN:VCARD VERSION:2.1 N:Laaksonen;Leif FN:Leif Laaksonen ORG:Center for Scientific Computing;FUNET TITLE:Network Information Services Manager NOTE:My personal Web page: http://www.csc.fi/~laaksone/ TEL;WORK;VOICE:+358 9 457 2378 TEL;CELL;VOICE:+358 +358400425203 TEL;WORK;FAX:+358 9 457 2302 ADR;WORK;ENCODING=QUOTED-PRINTABLE:;;Tekniikantie 15 a D=0D=0AP.O.Box 405;Espoo;;FIN-02101;Finland LABEL;WORK;ENCODING=QUOTED-PRINTABLE:Tekniikantie 15 a D=0D=0AP.O.Box 405=0D=0AEspoo FIN-02101=0D=0AFinland URL:http://laaksonen.csc.fi/ URL:http://www.csc.fi/ EMAIL;PREF;INTERNET:Leif.Laaksonen@csc.fi EMAIL;INTERNET:Leif.Laaksone@csc.fi REV:19991226T172416Z END:VCARD ------=_NextPart_000_0012_01C00B74.9BDA22D0-- From chemistry-request@server.ccl.net Mon Aug 21 13:17:28 2000 Received: from pilsener.srv.ualberta.ca (pilsener.srv.ualberta.ca [129.128.5.19]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA28965 for ; Mon, 21 Aug 2000 13:17:27 -0400 Received: from gpu5.srv.ualberta.ca (gpu5.srv.ualberta.ca [129.128.98.19]) by pilsener.srv.ualberta.ca (8.9.3/8.9.3) with ESMTP id LAA03728 for ; Mon, 21 Aug 2000 11:17:12 -0600 (MDT) Received: from localhost (clovallo@localhost) by gpu5.srv.ualberta.ca (8.8.5/8.8.5) with ESMTP id LAA36314 for ; Mon, 21 Aug 2000 11:17:11 -0600 Date: Mon, 21 Aug 2000 11:17:11 -0600 (MDT) From: C Lovallo X-Sender: clovallo@gpu5.srv.ualberta.ca To: Computational Chemistry List Subject: All-electron basis sets for lanthanides Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sorry for my late entry in this discussion, but I was on vacation. You may also wish to look at the well-tempered basis sets (WTBS) of Huzinaga, Miguel, and Klobukowski. They are fairly large, but quite accurate. Basis sets for H-Rn are available on the basis set library page http://www.emsl.pnl.gov:2080/forms/basisform.html ************************************************************************** * Christopher Lovallo * * Department of Chemistry * * University of Alberta * * Edmonton, Alberta, Canada * * T6G 2G2 * * E-mail: clovallo@ualberta.ca * ************************************************************************** * Quantum mechanics: the dreams that stuff is made of. * * Damon Runyon * ************************************************************************** From chemistry-request@server.ccl.net Mon Aug 21 04:40:28 2000 Received: from linus.imcm.cas.cz (Linus.imcm.cas.cz [147.231.77.250]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA25920 for ; Mon, 21 Aug 2000 04:40:28 -0400 Received: from thales (thales.imcm.cas.cz [147.231.77.130]) by linus.imcm.cas.cz (8.9.3/8.9.3) with ESMTP id KAA27954 for ; Mon, 21 Aug 2000 10:40:03 +0200 Message-Id: <200008210840.KAA27954@linus.imcm.cas.cz> From: "Petr Toman" To: chemistry@ccl.net Date: Mon, 21 Aug 2000 10:41:15 +0200 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Reply-to: toman@imc.cas.cz Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12a) Dear CCLers, Below you can find a list of the responses received to my question concerning Atomic charges of Ni and Co. ORIGINAL QUESTION WAS: Dear CCLers, I wonder if there is a suitable method for calculation of atomic charges in molecules containing Ni or Co. I tried Pop=MK in Gaussian 98, but... Merz-Kollman atomic radii used. GetVDW: no radius for atom 1 atomic number 28. Of course, it is possible to use Mulliken population analysis, but I am not sure if it is the best way. Thanks a lot. Best regards, Petr Toman ANSWERS: Date sent: Fri, 11 Aug 2000 08:44:37 -0400 From: Joseph Ochterski To: Petr Toman Subject: Re: CCL:Atomic charges: Ni, Co On Fri, Aug 11, at 09:49:57AM +0200, Petr Toman wrote: > Dear CCLers, > I wonder if there is a suitable method for calculation of atomic charges > in molecules containing Ni or Co. > I tried Pop=MK in Gaussian 98, but... > Merz-Kollman atomic radii used. > GetVDW: no radius for atom 1 atomic number 28. > > Of course, it is possible to use Mulliken population analysis, but I am > not sure if it is the best way. > Another option is to using the ReadRadii keyword: #p cep-31g pop=(ReadRadii,Mk) tungsten 0 1 O Br 1 R2 H 1 R1 2 A1 R2 = 1.6 R1 = 1.3 A1 = 105.9 Br 1.3 -- Joseph Ochterski, Ph.D Senior Customer Service Scientist help@gaussian.com Date sent: Fri, 11 Aug 2000 11:00:07 +0200 From: "Achim Lienke" Subject: RE: CCL:Atomic charges: Ni, Co To: "Petr Toman" Well, there are no real vdW radii for Co and Ni. My suggestion: Vary from 1.9 to 2.4 and calculate the charges. I think you get a plateu, but the differences should be anyway small. Ah, yes - you have to read in the MK value in the Gaussian-file. I think, the command is pop=(MK,read) (and I would also include dipole). You can read the guess, geom, basisset from a previous run; you can even use the density. At the end of the input file you have to specify your value, e.g. Co 2.00. The input format is somewhat tricky - I would read in all molecule information from a chk file, leave a blank line, put the vdW value and terminate it by another blank line. Achim From: gaussian.com!fox@gaussian.com (Doug Fox) Subject: Re: CCL:Atomic charges: Ni, Co To: uunet!imc.cas.cz!toman%gaussian.com@uunet.uu.net (Petr Toman) Date sent: Fri, 11 Aug 2000 11:13:32 -0400 (EDT) Send reply to: gaussian.com!help%gaussian.com@gaussian.com Dr. Toman, There were no default radii proposed for that method, or most of the ESP charge fittings. You can use the ReadRadii or ReadAtRadii to specify radii by the element or by the atom at the end of the input. There are VdWaals radii in the literature but for metals often people have tweaked them so there is room for experimentation. > Dear CCLers, > I wonder if there is a suitable method for calculation of atomic charges > in molecules containing Ni or Co. > I tried Pop=MK in Gaussian 98, but... > Merz-Kollman atomic radii used. > GetVDW: no radius for atom 1 atomic number 28. > > Of course, it is possible to use Mulliken population analysis, but I am > not sure if it is the best way. > > Thanks a lot. > > Best regards, > Petr Toman > > > -- Douglas J. Fox Director of Technical Support help@gaussian.com Date sent: Fri, 11 Aug 2000 11:30:47 +0200 (CEST) From: ulf@hugin.teokem.lu.se (Ulf Ryde) To: toman@imc.cas.cz Subject: Re: CCL:Atomic charges: Ni, Co Dear Prof. Toman, please take a look in our article E. Sigfridsson & U. Ryde (1998) A comparison of methods for deriving atomic charges from the electrostatic potential and moments. J. Comp. Chem. 19, 377-395. (A poster about it can be found in http://signe.teokem.lu.se/~emma/Poster/). In this article we discuss such issues. In short, we recommend you to use the MK method in Gaussian but with a higher point density: Pop=MK IOp(6/41=10,6/42=17) To obtain a proper radius for Ni or Co, you should try some radii, and select one where the charges are stable. For Cu this is around 2 A (see Table 3 in the article). You set the radius in Gaussian with Pop=(MK,ReadRadii) and at the end of the script Co 2.0 Ni 2.0 Good Luck, Ulf ------------------------------------------------------------------- Dr. Ulf Ryde Ulf.Ryde@teokem.lu.se Associate professor http://signe.teokem.lu.se/~ulf Department of Theoretical Chemistry University of Lund Chemical centre, P. O. Box 124 Phone: +46-46-2224502 S-221 00, Lund, SWEDEN Fax: +46-46-2224543 ------------------------------------------------------------------- Date sent: Fri, 11 Aug 2000 11:56:49 +0200 To: "Petr Toman" From: Marcel Swart Subject: CCL:Atomic charges: Ni, Co Copies to: CHEMISTRY@ccl.net >Dear CCLers, >I wonder if there is a suitable method for calculation of atomic charges >in molecules containing Ni or Co. >I tried Pop=MK in Gaussian 98, but... > Merz-Kollman atomic radii used. > GetVDW: no radius for atom 1 atomic number 28. > >Of course, it is possible to use Mulliken population analysis, but I am >not sure if it is the best way. > >Thanks a lot. > >Best regards, >Petr Toman Sure there is. We have recently developed a Multipole Derived Charge analysis, which gives the most acurrate charge description possible in DFT. (The paper has been accepted to appear in J.Comput.Chem.) Since there are NO parameters like for instance the MK-radii, as long as the calculation on the molecule is possible, the charges can be obtained, and are the best description of the charge distribution within that (DFT)-calculation. It has been implemented in the ADF program. Marcel Swart. Date sent: Fri, 11 Aug 2000 12:41:33 +0200 From: Jacco van de Streek Organization: Dept. of Solid State Chem. To: chemistry@ccl.net, Petr Toman Subject: Re: CCL:Atomic charges: Ni, Co Petr Toman wrote: > > Dear CCLers, > I wonder if there is a suitable method for calculation of atomic charges > in molecules containing Ni or Co. > I tried Pop=MK in Gaussian 98, but... > Merz-Kollman atomic radii used. > GetVDW: no radius for atom 1 atomic number 28. This seems to be related to a recent question about the same topic. >From my own experience, best results for partial charges are obtained by: a. Using the set sampling points of Breneman & Wiberg (the 'ChelpG' keyword). b. Restricting the dipole moment (the 'Dipole' keyword). The command line then reads something like: # HF/6-31G** Pop=(ChelpG,Dipole) etc. The reference to the Breneman & Wiberg paper is: Breneman, C.M. & K.B. Wiberg (1990). J. Comp. Chem. 11, 361-373. ChelpG is the only method which uses a lot of sampling points, and it can cope with additional charge centres (MK can't in my experience, Gaussian crashes). Restricting the dipole moment has two advantages: a. At long distances, the monopole of a neutral molecule is neglegible (=zero), and the dipole interactions are next in importance. b. There are quite a lot of degrees of freedom, which can render some pairs of atoms ill-defined (dependent on each other). Restricting the dipole moment might not solve this problem completely, but at least will push the calculation in the right direction. If anyone can think of a disadvantage, I'd like to know. If the molecule contains atoms for which Gaussian has no atomic radius available, you must split your job (otherwise Gaussian crashes): 1. Run the optimisation / single point job, specifying a checkpoint file. 2. Run the ESP job. The command line for the second step reads: # HF/6-31G** Pop=(ChelpG,Dipole,ReadRadii) Density=CHK Geom=checkpoint etc. This indicates that both the electron density and the molecular geometry must be read from the checkpoint file. The 'ReadRadii' keyword indicates that at the end of the input radii for the ChelpG calculation are provided. The format of the radii is: Blank line 'Atomic number' 'radius in Angstrom' Blank line Blank line So for the calculation of the a molecule containing bromine, after having run the single point calculation, the entire input file is as simple as: ***************************************** $ RunGauss %Chk=C14H28Br2.chk # HF/6-31G** Pop=(ChelpG,Dipole,ReadRadii) Density=CHK SCF=Direct Geom=(checkpoint,NoDistance,NoAngle) 1,14-dibromotetradecane 0 1 35 1.85 ***************************************** I hope it is clear that your optimisation / single point job must contain '%Chk=C14H28Br2.chk' as its second line. Comments and experiences welcomed. Hope this helps, -- Jacco van de Streek (mailto:jaccos@sci.kun.nl) Dept. of Solid State Chemistry University of Nijmegen The Netherlands From: Pascal.Boulet@chiphy.unige.ch Date sent: Fri, 11 Aug 2000 12:44:04 +0200 (MET-DST) Subject: atomic Charges To: toman@imc.cas.cz Dear Petr, An alternative to Mulliken charges is Voronoi charges. the basic principle is to calculate the electron density inside let say a cell surrounding the atom. This cell (or volume) is constructed from the instersection of polyhedra. This cell is equivalent to the Wigner cell for crystals. ADF calculates Voronoi charges routinely. Hope this help, Best Regards, Pascal ************************************************************************* * BOULET Pascal * c/o Prof. WEBER Jacques * Universite de Geneve * departement de Chimie Physique * 30, Quai Ernest-Ansermet * CH-1211 GENEVE 4 * et * Institut de Recherche sur la Catalyse * Universite Claude Bernard LYON I * c/o Prof. CHERMETTE Henry * 43, Boulevard du 11 Novembre 1918 * F-69622 VILLEURBANNE CEDEX * * * tel: (0041) (22) 702-65-77 * fax: (0041) (22) 702-65-18 * E-mail: Pascal.Boulet@chiphy.unige.ch * * * ************************************************************************* Date sent: Fri, 11 Aug 2000 21:55:57 +0400 From: Renat Send reply to: Renat Organization: KGTU To: "Petr Toman" Subject: Re: Atomic charges: Ni, Co Hallo Petr, Friday, August 11, 2000, 11:49:57 AM, you wrote: PT> Dear CCLers, PT> I wonder if there is a suitable method for calculation of atomic charges PT> in molecules containing Ni or Co. PT> I tried Pop=MK in Gaussian 98, but... PT> Merz-Kollman atomic radii used. PT> GetVDW: no radius for atom 1 atomic number 28. PT> Of course, it is possible to use Mulliken population analysis, but I am PT> not sure if it is the best way. PT> Thanks a lot. PT> Best regards, PT> Petr Toman I would sugest to employ the ionic radii values corresponding to the relevant oxydation state using the option ..... pop=(MK, ReadRadii) .... and in the end of your input file, e.g. in the case of Ni(II) Ni 0.74 Recently I used this simple scheme in calculations of several Co(III)/Co(II) and Fe(III)/Fe(II) aqua-, aquaammine- and cyanocomplexes and found a nice correlation between the atomic charge values computed in the framework of MK, ChelpG and NPA methods. Best regards, Prof. Renat Nazmutdinov mailto:nazmutdi@dionis.kfti.kcn.ru Inorg. Chem. Department Kazan State Technological University 420015 Kazan, Republic Tatarstan Russia