From chemistry-request@server.ccl.net Wed Apr 25 00:13:02 2001 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3P4D2I16221 for ; Wed, 25 Apr 2001 00:13:02 -0400 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id AAA00865; Wed, 25 Apr 2001 00:13:02 -0400 (EDT) Date: Wed, 25 Apr 2001 00:13:01 -0400 (EDT) From: Jan Labanowski To: chemistry@ccl.net cc: Jan Labanowski Subject: Molscript Flame War Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL subscribers... Could you please stop this nonsense... If you feel strongly about something, please contact the author and/or interested parties directly (some people did just this...). Sending it to the list, even if well intended, adds only to the preassure and elevates certain hormones... If it is not comp. chem. it should not really appear on CCL. Live, and let live... Let us be nice to each other... And please stick to the rules... Jan jkl@ccl.net Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/ From chemistry-request@server.ccl.net Wed Apr 25 09:49:48 2001 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3PDnlI20614 for ; Wed, 25 Apr 2001 09:49:47 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id JAA05993; Wed, 25 Apr 2001 09:49:47 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 25 Apr 2001 09:49:27 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GCC0066WOVVQY@lvlmail.unitedcatalysts.com>; Wed, 25 Apr 2001 09:45:31 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Wed, 25 Apr 2001 09:49:51 -0400 Content-return: allowed Date: Wed, 25 Apr 2001 09:49:50 -0400 From: "Shobe, Dave" Subject: G98W--no map to state 9 To: "'CCL'" , "'help@gaussian.com'" Message-id: <157A51F55AAAD3119CD70008C7B1629DDAAE44@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 When doing CIS calculations, I sometimes see lines saying "no map to state [#]". It seems that Gaussian can handle this situation if it happens once or twice in a CIS calculation, but if it happens too many times, there is an error termination. For example, a calculation with the following input line: #n cis=(50-50,nstates=4) density=current chkbas geom=check guess=read scf=tight produces the following output & error message (Appendix 1). It's not clear how I can fix the problem and get the information I want. I don't think AAA or Rand McNally* can help me with this one! ;-) --David Shobe *For those unfamiliar with these names, AAA and Rand McNally produce highway maps for various states and cities in the US. Appendix 1 ++++++++++++++++++++++++ SCF Done: E(RHF) = -448.829197044 A.U. after 20 cycles Convg = 0.5351D-08 -V/T = 2.6067 S**2 = 0.0000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 150 NOA= 33 NOB= 33 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.24712391D+02 Semi-Direct transformation. ModeAB= 4 MOrb= 33 LenV= 5759342 LASXX= 20668593 LTotXX= 20668593 LenRXX= 41929239 LTotAB= 21260646 MaxLAS= 36248850 LenRXY= 0 NonZer= 62597832 LenScr= 99656090 LnRSAI= 36248850 LnScr1= 60132617 MaxDsk= 1342177280 Total= 237966796 SrtSym= T ITran= 3 JobTyp=0 Pass 1: I= 1 to 33. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8421570471D-01 E2= -0.2306856016D+00 alpha-beta T2 = 0.7068263245D+00 E2= -0.1036704211D+01 beta-beta T2 = 0.8421570471D-01 E2= -0.2306856016D+00 ANorm= 0.1369400502D+01 E2= -0.1498075414D+01 EUMP2= -0.45032727245825D+03 Orbital Symmetries: Occupied (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) Virtual (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 32 initial guesses have been made. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 32 New state 1 was old state 2 New state 2 was old state 4 New state 3 was old state 6 New state 4 was old state 8 New state 5 was old state 3 New state 6 was old state 10 New state 7 was old state 20 New state 8 was old state 12 Iteration 2 Dimension 64 New state 3 was old state 5 New state 4 was old state 3 New state 5 was old state 4 No map to state 6 No map to state 7 No map to state 8 Iteration 3 Dimension 72 Iteration 4 Dimension 80 Iteration 5 Dimension 88 Iteration 6 Dimension 96 Iteration 7 Dimension 104 Iteration 8 Dimension 111 Iteration 9 Dimension 115 Iteration 10 Dimension 118 Iteration 11 Dimension 121 Iteration 12 Dimension 124 Iteration 13 Dimension 127 Iteration 14 Dimension 130 Iteration 15 Dimension 133 Iteration 16 Dimension 136 Iteration 17 Dimension 139 Iteration 18 Dimension 143 Iteration 19 Dimension 147 Iteration 20 Dimension 150 Iteration 21 Dimension 154 Iteration 22 Dimension 158 Iteration 23 Dimension 162 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 No map to state 8 Iteration 24 Dimension 166 No map to state 8 Iteration 25 Dimension 170 New state 4 was old state 7 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 No map to state 8 Iteration 26 Dimension 174 No map to state 8 Iteration 27 Dimension 177 No map to state 8 Iteration 28 Dimension 180 Orthogonalize current: ORTVEC returned 179 roots Error termination via Lnk1e in D:\G98W\l914.exe. Job cpu time: 0 days 2 hours 25 minutes 23.0 seconds. File lengths (MBytes): RWF= 1860 Int= 0 D2E= 0 Chk= 16 Scr= 1 From chemistry-request@server.ccl.net Wed Apr 25 11:18:20 2001 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3PFIKI20973 for ; Wed, 25 Apr 2001 11:18:20 -0400 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id LAA15030 for ; Wed, 25 Apr 2001 11:18:15 -0400 (EDT) Received: from qfsaulo.usc.es (qfsaulo.usc.es [193.144.74.185]) by uscmail.usc.es (8.9.1/8.9.1) with ESMTP id RAA07880 for ; Wed, 25 Apr 2001 17:17:44 +0200 (MET DST) Message-Id: <5.0.2.1.0.20010425172154.009ea7d0@correo.usc.es> X-Sender: qfsaulo@correo.usc.es X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Wed, 25 Apr 2001 17:23:24 +0200 To: chemistry@ccl.net From: Saulo =?iso-8859-1?Q?V=E1zquez?= Subject: G98 problems on API 1000 platforms under Linux Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f3PFIKI20974 Dear all, we have been experiencing several strange problems with G98A.9. We have successfully compiled the program under Red Hat 6.2 Kernel 2.2.14-6.0 on a API 1000 Platform. However, most of our jobs stop without any warning; the same input file in another run may stop in other place also without warning. Any help would be very much appreciated. I will summarize the answers. All the best, Saulo A. Vázquez Departamento de Química Física Universidad de Santiago de Compostela Spain Tel: +34 981 563100 Ext. 14228 Fax: +34 981 595012 e-mail: qfsaulo@usc.es From chemistry-request@server.ccl.net Wed Apr 25 12:17:46 2001 Received: from silver.ch.unito.it ([130.192.118.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3PGHjI21217 for ; Wed, 25 Apr 2001 12:17:45 -0400 Received: from chpc47.ch.unito.it (chpc47.ch.unito.it [130.192.118.47]) by silver.ch.unito.it (8.9.3/8.9.3) with SMTP id SAA10250 for ; Wed, 25 Apr 2001 18:36:00 +0200 (MET DST) Message-Id: <3.0.3.32.20010425181145.00794610@silver.ch.unito.it> X-Sender: teorica@silver.ch.unito.it (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Wed, 25 Apr 2001 18:11:45 +0200 To: chemistry@ccl.net From: Theoretical Chemistry Group Subject: Modeling in Solid State Chemistry 2001 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f3PGHkI21218 ============ Application deadline moved from May 1st to May 5th =========== European Summerschool Ab initio Modeling in Solid State Chemistry http://www.ch.unito.it/ifm/teorica/mssc2001 MSSC2001 September 11-15, 2001 -Torino, Italy Director R. Dovesi, University of Torino The Theoretical Chemistry Group of the Torino University is organizing a Summer School on the ab initio simulation of crystalline and defective solids. The school is addressed to PhD students with interests in solid state chemistry and physics, materials science, geochemistry, surface science, catalysis. Students will be expected to be familiar with the basic theoretical apparatus of quantum chemistry and solid state physics. The school will provide an overview of the possibilities offered by ab initio quantum mechanical techniques when applied to characterize solid state materials, and the capabilities of the new release of the CRYSTAL code, CRYSTAL2001, will be also illustrated. Scientific Committee C. Pisani, P. D'Arco, N.M. Harrison, R. Resta, G. Rinaudo, V. R. Saunders. Organizing Committee C. Roetti, S. Casassa, B. Civalleri, R. Orlando, G. Pinarello. Teachers The local staff of the Theoretical chemistry Group (R. Dovesi, C. Pisani, C. Roetti, P. Ugliengo, S. Casassa, A. Ferrari, Ph. Baranek, B. Civalleri, A. Damin, M. Llunell, G. Mallia, from Torino University and M. Causà, R. Orlando, G. Pinarello from the University of Eastern Piedmont) will be supported by highly qualified European scientists, including: M. von Arnim, I. Bush, M. Catti, F. Corà, Ph. D'Arco, E. Giamello, N. M. Harrison, A. Kokalj, G. Pacchioni, R. Resta, C. M. Zicovich Wilson. Program The school will be held at the Chemistry Departments of the Torino University, > from Tuesday 11th September,morning, to Saturday, 15th September, afternoon. Participation is limited to 40 people. Morning sessions will be devoted to presentations by experts in various aspects of the field, which are outlined below. Afternoon sessions will be dedicated to tutorials. Tutorials will show how to obtain information concerning various observables using the new release of the CRYSTAL code. Outline of the subjects - Introductory lectures (Space groups and point symmetry; Reciprocal space and Bloch functions) - Hamiltonians: definitions, basic equations, limits, performances. HF, LDA, GGA; Hybrids (B3LYP). - Basis set: LCAO, PW and other options. - The structure of the CRYSTAL code: basis set, hamiltonians, accuracy. - Total energy and related quantities: equations of state, solid state reactions, phase transitions. - Geometry optimization: strategies and techniques - One electron properties - Spin polarized solutions: ferromagnetism, antiferromagnetism and coupling constants. - Dielectric properties and ferroelectricity: definitions; link between experimental evidence and calculation - Surface chemistry and catalysis thereon: models, relevant quantities; accuracy and limitations. - Local defects in solids: the observables of interest; the possible strategies. - Spin polarized solutions and spin density related quantities; spin hamiltonian; surface and bulk effects; comparison with EPR and ENDOR data; - CRYSTAL execution techniques: sequential-parallel-MPP Tutorials - Geometry and its visualization. Visualization tools interfaced with CRYSTAL. - Hamiltonians: RHF, UHF, DF, LDA, GGA: implementation and performances in the CRYSTAL program. - Choice of the basis set for crystalline systems: ECP vs all electron; HF and DFT; auxiliary basis sets. - One electron properties and wave function analysis in direct space - Band structure and crystal structure, density of states. - Ferromagnetism; magnetic supercells; "tricks" and key-words; a simple case (NiO or KMnF3). - Adsorption and catalysis: : how to create a surface from the bulk, evaluation of the surface energy; relaxation; adsorption (MgO, TiO2). - Defects: How to calculate the most relevant quantities for a defect (vacancies, substitutional impurities, F centres, paramagnetic defects) with CRYSTAL and EMBED. Registration The participation fee is 700 000 Italian Lire (361.6 Euro). It includes: - lecture notes; - registration fee (200 000 Italian Lire, 103.3 Euro); - accomodation in a shared double room at the University guest house from September 10th, evening, to September 16th; morning. - lunch, dinner, morning coffee; social events A reduced fee of 400 000 Italian Lire is recognized to participants with independent accomodation (see hotels list ). Bursary A small number of bursaries will be available to cover the participation fee. Participants from overseas less favoured countries may apply for a contribution to travel expenses. Applications should be supported by a curriculum vitae and a presentation by the research supervisor. Posters There will be the possibility to present posters. They will be on display for the whole period, and discussed in a special evening session. A short abstract will be distributed to all participants. Deadlines - Application form: May 5th 2001 - Notification of acceptance or non acceptance: May 15th 2001 - Payment of the Registration fee: June 5th 2001 - Submission of poster abstracts: July 15th 2001 Contact Information Organizing secretary: D. Di Modugno E-mail mssc@ch.unito.it Telephone: +39 011 670 7561 Fax:+39 011 670 7855 Mail address: MSSC2001 - Dipartimento di Chimica IFM Via Giuria 5 - I 10125 Torino Italy