From dec@proteus.co.uk Fri Aug 19 04:39:11 1994 Received: from eros.britain.eu.net for dec@proteus.co.uk by www.ccl.net (8.6.9/930601.1506) id EAA11637; Fri, 19 Aug 1994 04:10:01 -0400 Message-Id: <199408190810.EAA11637@www.ccl.net> Received: from proteus.co.uk by eros.britain.eu.net with UUCP id ; Fri, 19 Aug 1994 09:09:13 +0100 From: David Clark Date: Fri, 19 Aug 94 08:47:46 -0100 To: CHEMISTRY@ccl.net Subject: CCL: Connection table to 2-D co-ordinates Dear All Does anyone know of a public domain software package or a published algorithm for generating 2-D (not 3-D!) co-ordinates from a connection table? Many thanks David E. Clark From Patrick.Bultinck@rug.ac.be Fri Aug 19 04:49:00 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.9/930601.1506) id EAA11782; Fri, 19 Aug 1994 04:34:56 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA00696 (5.67b/IDA-1.5 for ); Fri, 19 Aug 1994 10:34:08 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA04140; Fri, 19 Aug 94 10:30:49 +0200 Date: Fri, 19 Aug 1994 10:30:48 +0200 (MET DST) From: Patrick Bultinck Subject: Summary:H-bonds To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 11709 Here is the summary of the answers I got to my question on H-bond strenghts. It seems to me that the practice of determining H-bond energetics will still remain on the arbitrary side, for a while... Thanks to everybody who shared an opinion, experience, references etc. !! ************************MY ORIGINAL MESSAGE*********************************** Netters, Do any of you know of some theoretical definition or ab initio study of intramolecular hydrogen bonding. (the "intra" is important) I have looked up books like "The hydrogen bond" (Pimentel and McClellan), "Valence" (Coulson) and some recent books on quantum chemistry. The trouble is that I do not know of any definition that would allow me to calculate the strenghts of intramolecular H-bonds without having to make somewhat arbitrary comparisons to other conformers or molecules etc. (I'm working on disubstituted ethanes for which there are experimental values for the H-bonding strength...) Thank you very much, and if enough interest exists a summary of answers will be posted !! Patrick *******************************THE ANSWERS******************************** >Do any of you know of some theoretical definition or ab initio study of >intramolecular hydrogen bonding. (the "intra" is important) I have seen two recent ab initio studies in JACS (1994) that should be of interest: Cramer-Truhlar, page 3892 (glycol) and Hagler et al, page 3904 (inositols). Per-Ola Norrby * ***** Notice! New Email address ***** * * Per-Ola Norrby * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peon@medchem.dfh.dk Dear Patrick, Definition of hydrogen bond energy in case of intramolecular hydrogen bond is not so clear like in for intermolecular complex. However, you can calculate it as the difference in energy between the closed conformation (with H-bond) and the so-called "open" conformation in which e.g.A-X-H is rotated (to prevent hydrogen bond formation). I can recommend a few useful references: 1) M.J.Frisch, H.F.Scheiner, H.F.Schaefer III, J.Chem.Phys., 82 (1985) 4194 2) Z.Latajka, S.Scheiner, J.Phys.Chem., 96 (1992) 9764 3) M.A.Rios, J.Rodriguez, J.Comput.Chem., 13 (1992) 860. Hope this helps. Zdzislaw Latajka ************************************************************** Professor Zdzislaw Latajka Address valid untill August 31, 1994: Laboratoire de Chimie Theorique Universite de Nancy I B.P.239, 54506 Vandoeuvre-les-Nancy Cedex, France e-mail: latajka@host10.lctn.u-nancy.fr Address from September 1, 1994: Institute of Chemistry University of Wroclaw F.Joliot-Curie 14 50-383 Wroclaw, Poland e-mail: latajka@chem.uni.wroc.pl Hi Patrick, we are working w. a couple of diasteroisomers that presents two conformational configuration. In 3 of 4 possible conformations, we've observed a strong interaction between OH. In fact, we've not found any sistematic way of caracterizing intramolecular H-bund, so we've just adopted the concepts invloved in the definition of intermolecular H-bound, e.g., H---O distance and H---O-X angle. If you other msgs, please sumarizy them for me. Regards, Marcelo &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& & Marcelo Giordan & Instituto de Quimica - UNICAMP & C.P. 6154 CEP: 13081-970 & Campinas, S.P. , Brazil & & ################################# & e-mail: marcelo@iqm.unicamp.br & voice: 55-0192-398640 & fax: 55-0192-393805 & & &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& Steve Scheiner wrote an excellent introduction and review about the topic of computing the properties of hydrogen bonds. His examples are primarily inter-molecular, however. Still there are loads of references. See Reviews in Computational Chemistry, Volume 2, chapter 5, 1991. _______________________________________________________________________________ Hydrogen bonding is defined based on bond angle, and bond length from x-ray studies. You could compute the energy minimum from several structures, and take a mean to use an "energy comparison". There were some advanced studies on H-bonding, using Morokuma's energy partioning scheme. These are not practical though for what you want to do. They only tell what percentage is electrostaic, and polarizable. Hope it helps. Ray rlr@autarch.acsu.buffalo.edu Subject: intramol H-bonding saw your request for info about intramolecular H-bonding on the CCL net. i wrote a review article recently that had a section dealing with such bonds. although the review focused on proton transfers, you will find some relevant data on the nature of the H-bonds, along with the original references. the review article was published in Advances in Biophysical Chemistry, 1993, JAI Press, pp 119-159. ----- Steve Scheiner, Professor scheiner@qm.c-chem.siu.edu Dept. of Chemistry & Biochemistry MailCode 4409 Southern Illinois University Carbondale, IL 62901-4409 ph: 618/453-6476 fax: 618/453-6408 Subject: Locating Hydrogen-Bonds Probably the only method which will locate H-bonds for you in a syste- matic manner in *any* molecular environment is the bond-critical-point analysis from Bader's "Theory of Atoms in Molecules". Two papers were published on this subject, both in the journal, 'Molecular Physics', 1988. Authors M. T. Carroll and R. F. W. Bader. The examples shown were all of "intERmolecular" H-bonds (in weakly bound systems) but there is no reason why the approach cannot be taken for intra-molecular 'bonds'. All you would need is an 'ab initio' ".wfn" file (punched from Gaussian/Cadpac) and Bader's programs. There may well already be examples of intramolecular H-bonds found this way, in the literature, so it's probably worth a search. Richard Bone __________________________________________________________ Richard G. A. Bone, PhD. Computational Chemist Terrapin Technologies, Inc. South San Francisco USA E-mail rgab@trpntech.com The book, "Modeling the Hydrogen Bond" based on the ACS Symposium of the same name at Chicago several meetings ago. I edited the book, and it contains many chapters on ab initio, DFT, semiempirical and other techniques applied to modeling hydrogen bonding in various systems including small molecules, biomolecules, polymers and more. The book is due out in several weeks. Contact ACS Books for more information. Doug Douglas A. Smith voice: (419)537-2116 Associate Professor fax: (419)537-4033 Department of Chemistry email: dsmith@uoft02.utoledo.edu and Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 +---------------------------------+---------------------------------+ | "The juvenile sea squirt wanders through the sea searching for | | a suitable rock or hunk of coral to cling to and make its home | | for life. For this task it has a rudimentary nervous system. | | When it finds its spot and takes root, it doesn't need its | | brain any more so it eats it. It's rather like getting tenure." | | --source unknown | +-------------------------------------------------------------------+ Subject: Intramolecular H-bonds: more refs Further to the message I posted last week: 3 papers which address specifically the location and analysis of intramolecular interactions involving Hydrogen: J. Cioslowski, S. T. Mixon and W. D. Edwards, J. Am. Chem. Soc., 113, 1083, (1991) J. Cioslowski and S. T. Mixon, ibid, 114, (1992) J. Cioslowski and S. T. Mixon, Can. J. Chem., 70, 443, (1992) All employ Bader's Theory of Atoms in Molecules Richard Bone __________________________________________________________ Richard G. A. Bone, PhD. Computational Chemist Terrapin Technologies, Inc. South San Francisco USA E-mail rgab@trpntech.com ***************************RELEVANT MESSAGE********************************** BOOK ANNOUNCEMENT - available in 6-8 weeks ACS Symposium Series 569 MODELING THE HYDROGEN BOND Douglas A. Smith, Editor ISBN 0-8412-2981-3 This book was developed from a symposium sponsored by the Division of Computers in Chemistry at the 206th National Meeting of the American Chemical Society, Chicago, IL (USA), August 22-27, 1993. Stop by the ACS Books booth at the Washington ACS meeting to find out more information or to order. Approximate price $80. TABLE OF CONTENTS 1. A BRIEF HISTORY OF THE HYDROGEN BOND Douglas A. Smith Solvent and Molecular Electrostatic Potential Effects 2. COMPUTATION OF INTERMOLECULAR INTERACTIONS WITH A COMBINDED QUANTUM MECHANICAL AND CLASSICAL APPROACH Jiali Gao 3. INCLUSION OF EXPLICIT SOLVENT MOLECULES IN A SELF-CONSISTENT-REACTION FIELD MODEL OF SOLVATION T. A. Keith and M. J. Frisch 4. EFFECT OF HYDROGEN BONDING ON MOLECULAR ELECTROSTATIC POTENTIAL M. Dominic Ryan 5. COMPETING INTRA- AND INTERMOLECULAR HYDROGEN BONDS FOR ORGANIC SOLUTES IN AQUEOUS SOLUTION Peter I. Nagy, Graham J. Durant, Douglas A. Smith Theoretical Methods and Graphical Analysis 6. ENERGETICS AND STRUCTURE IN MODEL NEUTRAL, ANIONIC, AND CATIONIC HYDROGEN- BONDED COMPLEXES: COMBINED AB INITIO SCF/MP2 SUPERMOLECUALR, DENSITY FUNCTIONAL, AND MOLECULAR MECHANICS INVESTIGATION Nohad Gresh, Martin Leboeuf, Dennis Salahub 7. SAM1: GENERAL DESCRIPTION AND PERFORMANCE EVALUATION FOR HYDROGEN BONDS Andrew J. Holder and Earl M. Evleth 8. SEARCH FOR ANALYTICAL FUNCTIONS TO SIMULATE PROTON TRANSFERS IN HYDROGEN BONDS Steve Scheiner and Xiaofeng Duan 9. EFFECTIVE FRAGMENT METHOD FOR MODEING INTERMOLECULAR HYDROGEN-BONDING EFFECTS ON QUANTUM MECHANICAL CALCULATIONS Jan H. Jensen, Paul N. Day, Mark S. Gordon, Harold Basch, Drora Cohen, DAvid R. Barmer, Morris Kraus, and Walter J. Stevens 10. MODELING THE HYDROGEN BOND WITH TRANSFERABLE ATOM EQUIVALENTS Curt M. Breneman, Marlon Rhem, Tracy R. Thompson and Mei Hsu Dung 11. ANALYSIS OF HYDROGEN BONDING AND STABILITY OF PROTEIN SECONDARY STRUCTURES IN MOLECULAR DYNAMICS SIMULATION S. Vijayakumar, S. Vishveshwara, G. Ravishanker, and D. L. Beveridge 12. UNUSUAL CROSS-STRAND HYDROGEN BONDS IN OLIGOPURINE-OLIGOPYRIMIDINE DUPLEXES: COMPUTER GRAPHICS PRESENTATIONS OF HYDROGEN BONDS IN DNA MOLECULAR DYNAMICS Masayuki Shibata and Theresa Julia Zielinski 13. STRIPS: AN ALGORITHM FOR GENERATING TWO-DIMENSIONAL HYDROGE-BOND TOPOLOGY DIAGRAMS FOR PROTEINS G. Ravishanker, S. Vijayakumar, and D. L. Beveridge Applications to Molecules and Polymers 14. ROLE OF SPECIFIC INTERMOLECULAR INTERACTIONS IN MODULATING SPECTROSCOPIC PROPERTIES OF PHOTOREACTIVE COMPOUNDS BOUND TO PROTEINS Marshall G. Cory, Jr., Nigel G. J. Richarsds, and Micheal C. Zerner 15. COMPARISONS OF HYDROGEN BONDING IN SMALL CARBOHYDRATE MOLECULES BY DIFFRACTION AND MM3(92) CALCULATIONS A. D. French and D. P. Miller 16. ROLE OF NONBONDED INTERACTIONS IN DETERMINING SOLUTION CONFORMATIONS OF OLIGOSACCHARIDES Robert J. Woods, Bert Fraser-Reid, Raymond A. Dwek, and Christopher J. Edge 17. MODELING HYDROGEN BOND ENERGIES IN PSEUDOLADDER POLYMERS BASED ON THE POLYBENZOBISAZOLE BACKBONE S. Trohalaki, A. T. Yeates, and D. S. Dudis 18. BOROHYDRIDES AS NOVEL HYDROGEN-BOND ACCEPTORS M. A. Zottola, L. G. Pederson, P. Singh, and B. Ramsay-Shaw ***************************THAT'S ALL FOLKS******************************** From riho@tera.chem.ut.ee Fri Aug 19 06:39:12 1994 Received: from Tera.chem.ut.ee for riho@tera.chem.ut.ee by www.ccl.net (8.6.9/930601.1506) id GAA12534; Fri, 19 Aug 1994 06:23:06 -0400 Message-Id: From: riho@tera.chem.ut.ee (Riho Kurg) Subject: Question:Amber 4.0 To: chemistry@ccl.net Date: Fri, 19 Aug 1994 13:43:26 +0300 (EET DST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 339 Dear netters! Can anybody say, who is distributing Amber 4.0 Benchmark and on which platform does it run. All kind of info from this tool is welcome. Regards, -- !~~ * \_/ | * Riho Kurg * Student of Chemistry at Tartu University ! ! / \ | Mail:Jakobi 2, Tartu, Estonia| E-mail:riho@chem.ut.ee From ivar@tera.chem.ut.ee Fri Aug 19 06:40:25 1994 Received: from Tera.chem.ut.ee for ivar@tera.chem.ut.ee by www.ccl.net (8.6.9/930601.1506) id FAA12405; Fri, 19 Aug 1994 05:56:24 -0400 Message-Id: From: ivar@tera.chem.ut.ee (Ivar Koppel) Subject: mopac 7 Linux at www.ccl.net To: chemistry@ccl.net Date: Fri, 19 Aug 1994 13:16:50 +0300 (EET DST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 522 Dear netters, Thanks to Dr. Labanowski the mopac 7 for Linux is available at www.ccl.net >from directory: /pub/chemistry/software/LINUX/mopac7 Warning - the binary runs only on linux kernels 1.1.35 or better... Best regards, Ivar -- Ivar Koppel, System Administrator Jakobi 2, EE2400 Tartu, Estonia Institute of Chemical Physics Phone (372-7) 431-263 Tartu University Fax (372-7) 441-453 Estonia E-mail ivar@chem.ut.ee From vaxinf@chclu.chemie.uni-konstanz.de Fri Aug 19 09:39:15 1994 Received: from dg4.chemie.uni-konstanz.de for vaxinf@chclu.chemie.uni-konstanz.de by www.ccl.net (8.6.9/930601.1506) id JAA14666; Fri, 19 Aug 1994 09:22:19 -0400 Received: by chclu.chemie.uni-konstanz.de (MX V3.3 AXP) id 7115; Fri, 19 Aug 1994 15:22:31 CET Date: Fri, 19 Aug 1994 15:22:29 CET From: Eberhard Heuser-Hofmann To: chemistry@ccl.net CC: vaxinf@chclu.chemie.uni-konstanz.de Message-ID: <009832FE.97096FAD.7115@chclu.chemie.uni-konstanz.de> Subject: mopac7; caution: found some bugs in the source Hi, There was an announcement of mopac7 for linux. I've found some bugs in the source, that one can get >from ccl.net and I'm not sure if this was corrected in the version mentioned above. Perhaps this will initialize a posting of bugs for that package by Jimmy Stewart? regards Eberhard Heuser-Hofmann Univ.Konstanz Germany ************ File BTOC.F Changed (typo) 75 I1=NPS2+NDEN*NPS 76 DO 120 I=1,NDEN ****** File BTOC.F Original 75 I1=NSP2+NDEN*NSP 76 DO 120 I=1,NDEN ************ ************ File DCART.F Changed (IW not initialized) 176 IW=6 177 WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X, ****** File DCART.F Original 176 WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X, ************ ************ File DCART.F Changed (IROT not initialized) 190 IROT=2 191 IF (ANADER) REWIND IROT ****** File DCART.F Original 189 IF (ANADER) REWIND IROT ************ ************ File GREENF.F Changed (M2 never used) 660 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M)-EIG(N))) 661 200 CONTINUE ****** File GREENF.F Original 660 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M2)-EIG(N))) 661 200 CONTINUE ************ ************ File SETUPG.F Changed (wrong commom) 7 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 8 C SET-UP THE STEWART'S STO-6G EXPANSIONS ****** File SETUPG.F Original 7 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 8 C SET-UP THE STEWART'S STO-6G EXPANSIONS ************ ************ File WRITMO.F Changed (IW not initialized) 158 IW=6 159 WRITE(IW,'( 10X,''DIELECTRIC ENERGY ='',F17.5,'' EV'' ****** File WRITMO.F Original 158 WRITE(IW,'( 10X,''DIELECTRIC ENERGY ='',F17.5,'' EV'' ************ ************ File ESP.F Changed (wrong commom) 673 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 674 COMMON /VECTOR/ C(MORB2*2+MAXORB*2) ****** File ESP.F Original 673 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 674 COMMON /VECTOR/ C(MORB2*2+MAXORB*2) ************ ************ File ESP.F Changed (wrong commom) 1223 c COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1224 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 1225 C SET-UP THE STEWART'S STO-3G EXPANSIONS ****** File ESP.F Original 1223 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1224 C SET-UP THE STEWART'S STO-3G EXPANSIONS ************ ************ File ESP.F Changed (wrong commom) 1331 c COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1332 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 1333 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ****** File ESP.F Original 1330 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1331 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ************ ************ File ESP.F Changed (wrong commom) 1479 c COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1480 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 1481 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ****** File ESP.F Original 1477 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1478 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ************ ************ File ESP.F Changed (wrong commom) 1685 c COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1686 COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) 1687 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ****** File ESP.F Original 1682 COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) 1683 COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), ************ From combariz@rouge.phys.lsu.edu Fri Aug 19 11:39:21 1994 Received: from rouge.phys.lsu.edu for combariz@rouge.phys.lsu.edu by www.ccl.net (8.6.9/930601.1506) id LAA18217; Fri, 19 Aug 1994 11:18:48 -0400 Received: from bijou.chem.lsu.edu by rouge.phys.lsu.edu (4.1/SMI-4.1) id AA10173; Fri, 19 Aug 94 10:13:32 CDT Date: Fri, 19 Aug 94 10:13:32 CDT From: combariz@rouge.phys.lsu.edu (Jaime Combariza) Message-Id: <9408191513.AA10173@rouge.phys.lsu.edu> To: CHEMISTRY@ccl.net Subject: Molcas-2 SUMMARY Content-Type: X-sun-attachment ---------- X-Sun-Data-Type: text X-Sun-Data-Description: text X-Sun-Data-Name: text X-Sun-Content-Lines: 121 Thanks a lot to all who responded to my question. It sure save me a lot of time and effort! Original question: Hi Netters: We recently upgraded our rs6k cluster to AIX 3.2.5 and xlf 3.1.1. I used to run a version of Molcas-2 before the upgrade. Now, the old executable does not work anymore and neither does a new compiled version. It dies when trying to read the first line of the input file. From: KNUT BOERVE Hello Jamie! The problem is probably that in the new fortran compiler release, the default way of reading a Namelist input has changed. You can restore this to the old default by entering the line setenv XLFRTEOPTS namelist=old in your .login file Good luck! (:-) Knut Boerve Dept. of Chemistry Univ. of Bergen, Norway From: mccarthy@convx1.ccit.arizona.edu (William Mccarthy) We lost the licence to ESSL somehow when we performed an upgrade from AIX 3.2.0 to 3.2.5 though I sure (almost) that MOLCAS does not rely on any library subroutine. Perhaps you lost the Runtime libraries. I suggest contacting the authors in Lund, Sweden, directly if you remain stymied. Good luck, Will McCarthy From: Patrick Bultinck > There are more problems than that... I suggest you also try to ask the question on comp.unix.aix, since there is currently a discussion going on on the subject of new compilers that seem to blow-up every now and then... Happy to forward it if necessary ! Patrick From: schuetz@ips.id.ethz.ch (Martin Schuetz) > Check for the changes in the NameList Convention due to the compiler upgrade... -- Martin Schuetz, Ph.D. Phone: +41 1 632 57 82 Interdisciplinary Project Center FAX: +41 1 261 04 68 for Supercomputing, ETH Zuerich Switzerland E-mail: schuetz@ips.id.ethz.ch or mgs@ips.id.ethz.ch From: paolo@gandalf.ciam.unibo.it (Paolo Celani) Jaime, I had the same problem. You have 2 way to fix: 1) If you have again old version of FORTRAN (xlf 2.1 or compatible), you must include, in your input, the following lines: td=/scratch/xlf23 NLSPATH=$td/usr/lpp/xlf/default_msg/%N:$NLSPATH LIBPATH=$td/usr/lib:/usr/lib:: export NLSPATH LIBPATH (td is the directory in which you have previous version of FORTRAN) Using this you can run OLD MOLCAS-2 (not recompiled in xlf 3.1.1). 2) Try to put in your input XLFRTEOPTS='namelist=old' export XLFRTEOPTS This works for most of the module of OLD MOLCAS-2. There are again problems with cpf. Paolo Celani From: teuler@idris.fr (Jean-marie Teuler) You may have a problem with namelists, which are handled differently with xlf 3 (Fortran 90). Try to set the environment variable XLFRTEOPTS with the value "namelist=old""namelist=old""namelist=old" : - in csh setenv XLFRTEOPTS "namelist=old" - in sh or ksh XLFRTEOPTS="namelist=old" ; export XLFRTEOPTS Good luck, and please keep me informed (because I am supposed to install MOLCAS-3 soon). Jean-Marie Teuler /--------------------------------------------------------\ | Jean-Marie Teuler | | CNRS-IDRIS | | Batiment 506 | | B.P. 167 E-mail : teuler@idris.fr | | 91403 Orsay Cedex Tel : 33.1.69.82.41.26 | | France Fax : 33.1.69.28.52.73 | \--------------------------------------------------------/ From: oles@kjemi.uio.no I've seen a similar problem. Please mail me if you get any useful info. Thanks in advance, Ole Swang ---------- X-Sun-Data-Type: default X-Sun-Data-Description: default X-Sun-Data-Name: molcas.sum X-Sun-Content-Lines: 118 From: KNUT BOERVE > > We recently upgraded our rs6k cluster to AIX 3.2.5 and xlf 3.1.1. I used to run > a version of Molcas-2 before the upgrade. Now, the old executable does not > work anymore and neither does a new compiled version. It dies when trying > to read the first line of the input file. Hello Jamie! The problem is probably that in the new fortran compiler release, the default way of reading a Namelist input has changed. You can restore this to the old default by entering the line setenv XLFRTEOPTS namelist=old in your .login file Good luck! (:-) Knut Boerve Dept. of Chemistry Univ. of Bergen, Norway From: mccarthy@convx1.ccit.arizona.edu (William Mccarthy) We lost the licence to ESSL somehow when we performed an upgrade from AIX 3.2.0 to 3.2.5 though I sure (almost) that MOLCAS does not rely on any library subroutine. Perhaps you lost the Runtime libraries. I suggest contacting the authors in Lund, Sweden, directly if you remain stymied. Good luck, Will McCarthy From: Patrick Bultinck > There are more problems than that... I suggest you also try to ask the question on comp.unix.aix, since there is currently a discussion going on on the subject of new compilers that seem to blow-up every now and then... Happy to forward it if necessary ! Patrick From: schuetz@ips.id.ethz.ch (Martin Schuetz) > Check for the changes in the NameList Convention due to the compiler upgrade... -- Martin Schuetz, Ph.D. Phone: +41 1 632 57 82 Interdisciplinary Project Center FAX: +41 1 261 04 68 for Supercomputing, ETH Zuerich Switzerland E-mail: schuetz@ips.id.ethz.ch or mgs@ips.id.ethz.ch From: paolo@gandalf.ciam.unibo.it (Paolo Celani) Jaime, I had the same problem. You have 2 way to fix: 1) If you have again old version of FORTRAN (xlf 2.1 or compatible), you must include, in your input, the following lines: td=/scratch/xlf23 NLSPATH=$td/usr/lpp/xlf/default_msg/%N:$NLSPATH LIBPATH=$td/usr/lib:/usr/lib:: export NLSPATH LIBPATH (td is the directory in which you have previous version of FORTRAN) Using this you can run OLD MOLCAS-2 (not recompiled in xlf 3.1.1). 2) Try to put in your input XLFRTEOPTS='namelist=old' export XLFRTEOPTS This works for most of the module of OLD MOLCAS-2. There are again problems with cpf. Paolo Celani From: teuler@idris.fr (Jean-marie Teuler) You may have a problem with namelists, which are handled differently with xlf 3 (Fortran 90). Try to set the environment variable XLFRTEOPTS with the value "namelist=old""namelist=old""namelist=old" : - in csh setenv XLFRTEOPTS "namelist=old" - in sh or ksh XLFRTEOPTS="namelist=old" ; export XLFRTEOPTS Good luck, and please keep me informed (because I am supposed to install MOLCAS-3 soon). Jean-Marie Teuler /--------------------------------------------------------\ | Jean-Marie Teuler | | CNRS-IDRIS | | Batiment 506 | | B.P. 167 E-mail : teuler@idris.fr | | 91403 Orsay Cedex Tel : 33.1.69.82.41.26 | | France Fax : 33.1.69.28.52.73 | \--------------------------------------------------------/ From: oles@kjemi.uio.no I've seen a similar problem. Please mail me if you get any useful info. Thanks in advance, Ole Swang From mn1@helix.nih.gov Fri Aug 19 12:39:16 1994 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.6.9/930601.1506) id MAA19770; Fri, 19 Aug 1994 12:30:55 -0400 Received: by helix.nih.gov (940715.SGI.52/1.35(m-sg-1.0)) id AA27645; Fri, 19 Aug 94 12:30:49 -0400 Date: Fri, 19 Aug 94 12:30:49 -0400 From: mn1@helix.nih.gov (M. Nicklaus) Message-Id: <9408191630.AA27645@helix.nih.gov> To: CHEMISTRY@ccl.net Subject: Summary: SG maintenance suppliers Cc: mn1@helix.nih.gov Dear Net-Workers, A week ago I posted the following QUESTION: ========= > Like many of you out there, we are running our computational chemistry > software on Silicon Graphics workstations. Since the Technical Support > we have received from SG over the years has been slow, cumbersome and > bureaucratic at times (even when on a Maintenance Contract), we are > looking for alternatives. Two third-party suppliers of maintenance for > SG systems that we have heard of (no endorsement implied) are Great > Eastern Technologies and Halifax. > We'd like to ask everyone about their experience with those two, or > any other, companies supplying hardware and/or software maintenance for > SG systems. Specifically, we would like to know: > - What were the response times? > - How useful were the answers given (for phone support)? > - How unbureaucratic was the access to tech. support? > - Was the on-site support (if included) satisfactory? > - How would you rate the value of the service compared to the one > provided by SG? I am summarizing below all the answers I received. I am also appending a list of possible third-party maintenance suppliers whose names and phone numbers I obtained through phone calls etc. No endorsement whatsoever is implied, nor is any guarantee that these companies are really supplying the service you are looking for or whether they do so in your area. You will have to call them to find out. If you wish, you may send me feedback on those questions and I will eventually post an updated list. From the answers received it appears that a great deal of interest exists in alternative sources for maintenance of SG systems. However, much less _assessment_ of the quality of such sources was reported. This leads me to a follow-up question: Does anyone know of other forums where this topic may have been discussed already, and/or of any such discussion? I will summarize for the Net if I get useful responses. Thanks to all who answered. Marc C. Nicklaus Lab. of Medicinal Chemistry e-mail: mn1@helix.nih.gov National Cancer Institute, NIH Phone: (301) 402-3111 Bldg 37, Rm 5B29 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 ====================================================================== ANSWERS: ======== From: vasz@bif.creighton.edu (Sandor Lovas) We are facing with similar problems, I would appreciate it if you were send responses what yuo will get on this matter. ---------------------------------------------------------------------- From: "DR. LIOTTA" We have also been disallusioned with SG support and would like to hear more about these alternative maintenance suppliers. V. Cornel (Emory University) ---------------------------------------------------------------------- From: "Charles Manly" I would be very interested in what you find out. ---------------------------------------------------------------------- From: burkhart@rds325.goodyear.com (Craig W. Burkhart) I will add another iron in the fire for you. We have contracted out Honeywell for our SGI systems (hardware only). We have found them to be uniformly excellent in all categories that you are interested in. We still must deal with SGI for operating system stuff. I'm sure that there must be a Honeywell office around your area. I agree with your estimation of SGI. With them, it always seems like they are doing YOU a favor. No thanks! And to boot, Honeywell is about 35% cheaper on hardware maintenance costs. So, compared with SGI, it was (and is) no contest. Honeywell wins hands-down. ---------------------------------------------------------------------- From: marty@ionchannel.med.harvard.edu (Marty Gallagher) Please let me know what you find out about these other service suppliers. ---------------------------------------------------------------------- From: Pisanty Baruch Alejandro-FQ we have had no experience with such outside providers since they have apparently not started business in Mexico yet. May I ask you for summaries of what you find out? ---------------------------------------------------------------------- From: tj ODonnell Please sned me a summary of your responses if you do not post them to the net. I sent a business reply card to Eastern about 18 months ago and never heard back. ---------------------------------------------------------------------- From: "Brian Karlak" I am interested in the replies you recieve about the 3rd party service providers for SGI. Please e-mail me a summary or post to the Net. ---------------------------------------------------------------------- From: Leonore A Findsen I would like a summary of your responses if you don't send it to the net. I hopefully will be getting a SGI Indy soon and am not close to any SGI service so everything would have to be done via phone. ---------------------------------------------------------------------- From: CHEM86@Jetson.UH.EDU Robert Fraczkiewicz Yes, please Marc, post the summary to the net. IMHO there is a great interest among computational chemists about SGI services. ---------------------------------------------------------------------- From: rachelle@picard.niehs.nih.gov (Rachelle J. Bienstock) I would appreciate if you could forward any recommendations or information which you receive concerning third-party maintence suppliers for the SGI. My maintence contract with SGI is up shortly and due to their inadequate support I am uncertain as to whether I want to continue with them. Are these other suppliers more cost competitive than SGI? ---------------------------------------------------------------------- From: DOMINEY@urvax.urich.edu Raymond N. Dominey I would like to see the responses that you receive to your recently posted question. We have recently obtained SGI's in our department and I am very interested in the alternative supports mechanisms available. ---------------------------------------------------------------------- From: "E. Lewars" I would very much appreciate it if you would let me know what you learn about the service provided by any 3rd-party suppliers of maintenance for SGI computers, including how to contact them. How do I reach Great Eastern Technologies and Halifax? ---------------------------------------------------------------------- From: bear@ellington.pharm.arizona.edu (Soaring Bear) We've got 3 SGI's under maintenance and while they've been very quick sometimes, other times very slow. I'd like to see summary please. ---------------------------------------------------------------------- From: yuan@picasso.ucsf.EDU Dr. Yate-Ching Yuan C/O Thomas James I am a sysem manager at Tom's group. I have a similar complain about SGI Technical Support system. Please let me know your summary so I could probably start thinking about alternative way. ---------------------------------------------------------------------- From: REISSNER@pembvax1.pembroke.edu John Reissner As somebody contemplating work-station purchases for course instruction-- yes! Let us know what you find. ---------------------------------------------------------------------- From: ghislain@unb.ca (Ghislain Deslongchamps) I think you will find that many people are interested in considering alternatives to SGI's maintenance service. I have had nothing but bad experiences with their service and am sure that I am not alone. Please post your findings to the CCL. ---------------------------------------------------------------------- List of POTENTIAL SG maintenance suppliers: =========================================== SGI 1-800-800-4744 Great Eastern Technology, Inc. 1-800-875-0025 (617) 937-0300 Fax: (617) 937-8333 info@get.com, porter@get.com Halifax Corp. (703) 750-2202 Mark W. Mastro (703) 658-9387 Fax: (703) 658-2576 Honeywell ???? ECS Technologies, Inc. Eric Glover (410) 242-2200 CompPro Systems Ron Richardson (410) 788-5126 Alpha Network Technologies Barry Miller (301) 948-0191 Falcon Microsystems Mike Clark (301) 386-1984 Technology Logistics 1-800-322-4141 Apex Computer 206-867-1900 From mikes@bioch.ox.ac.uk Fri Aug 19 13:39:16 1994 Received: from oxmail.ox.ac.uk for mikes@bioch.ox.ac.uk by www.ccl.net (8.6.9/930601.1506) id MAA20026; Fri, 19 Aug 1994 12:48:30 -0400 From: Received: from bioch.ox.ac.uk by oxmail.ox.ac.uk with SMTP (PP) id <27952-0@oxmail.ox.ac.uk>; Fri, 19 Aug 1994 17:48:23 +0100 Received: from ocms.ox.ac.uk (nmrpcd.ocms) by bioch.ox.ac.uk (5.0/SMI-SVR4) id AA25799; Fri, 19 Aug 1994 17:48:18 +0000 Received: by ocms.ox.ac.uk (931110.SGI/bioch3.0) id AA04685; Fri, 19 Aug 94 17:50:46 +0100 Date: Fri, 19 Aug 94 17:50:46 +0100 Message-Id: <9408191650.AA04685@nmrpcd.ocms.ocms.ox.ac.uk> To: chemistry@ccl.net Subject: H-bonds content-length: 785 Sorry to be a bit late with this, but here is some info on a program called HBPLUS written by Ian McDonald ----- HBPLUS v 3.0 Hydrogen Bond Calculation Program Introduction HBPLUS is a hydrogen bond calculation program that has been developed in-house over the course of over four years and has been used in countries as diverse as the USA, Taiwan and South Africa. It . . ----- more information can be found with the following URL http://bsmcha1.biochem.ucl.ac.uk/~mcdonald/hbplus/home.html --------------------------------------------------------------------- Mike Smith, | Phone: 0865 275981 Department of Biochemistry, | e-mail: mikes@bioch.ox.ac.uk Oxford University. | URL: http://nmra.ocms.ox.ac.uk/~mikes/ From jstewart@fujitsuI.fujitsu.com Fri Aug 19 14:40:33 1994 Received: from mail.barrnet.net for jstewart@fujitsuI.fujitsu.com by www.ccl.net (8.6.9/930601.1506) id NAA21176; Fri, 19 Aug 1994 13:59:20 -0400 Received: from fujitsu1.fujitsu.com by mail.barrnet.net (5.67/1.37) id AA05704; Fri, 19 Aug 94 10:59:18 -0700 Received: by fujitsu1.fujitsu.com (4.1/SMI-4.1) id AA26115; Fri, 19 Aug 94 10:59:08 PDT Date: Fri, 19 Aug 94 10:59:08 PDT From: jstewart@fujitsu.com (Dr. James Stewart) Message-Id: <9408191759.AA26115@fujitsu1.fujitsu.com> To: chemistry@ccl.net Subject: MOPAC 7, bugs in I appreciate the bug-reports by Dr Eberhard Heuser-Hofmann. These are bugs which users of MOPAC 7 should correct. The top copy has been checked: all the bugs reported were corrected in it some time ago. To reiterate: MOPAC 7 is NOT intended for general production work. It exists so that researchers will have access to a public domain copy which they can use and distribute without any restrictions. MOPAC users are recommeded to use MOPAC 93. This is the `top copy' of MOPAC, and is intended for production work. Contact the QCPE for details on how to get it. James J. P. Stewart From eslone@mason1.gmu.edu Fri Aug 19 15:05:48 1994 Received: from mason1.gmu.edu for eslone@mason1.gmu.edu by www.ccl.net (8.6.9/930601.1506) id NAA21113; Fri, 19 Aug 1994 13:57:31 -0400 Received: by mason1.gmu.edu (5.65/DEC-Ultrix/4.3/GMUv3) id AA18244; Fri, 19 Aug 1994 13:57:31 -0400 Message-Id: <9408191757.AA18244@mason1.gmu.edu> Subject: ChemFont UPDATE To: chemistry@ccl.net Date: Fri, 19 Aug 1994 13:57:30 -0400 (EDT) From: "J. Eric Slone" X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 770 To stem the many requests I'm getting, I will post a POSTSCRIPT and a MAC TRUETYPE version of the Chemistry Font tonight. I have no way to test the Mac version, so some feedback would help. Eric ________________________________________________________________________________ J. Eric Slone Scientific Consulting Services Serving Government & Industry Since 1982 Internet: eslone@mason1.gmu.edu Compuserve: 73757,2776 "True science teaches, above all, to Fax: (703) 751-6639 doubt, and to be ignorant." Voice: (703) 461-7078 Miguel do Unamuno ________________________________________________________________________________ From hurst@hyper.hyper.com Fri Aug 19 15:06:45 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id OAA21630; Fri, 19 Aug 1994 14:24:06 -0400 Received: from hyper by mail.uunet.ca with UUCP id <86999-1>; Fri, 19 Aug 1994 14:24:10 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for MSI.COM!csimpson%gomez) id AA16364; Fri, 19 Aug 94 14:34:55 -0400 Date: Fri, 19 Aug 1994 14:34:55 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9408191834.AA16364@hyper.hyper.com.hyper.com> To: chemistry@ccl.net, Charlie Simpson Subject: Re: CCL:PC vs. RISC timings A few CCLers have requested more specifics of the HyperChem benchmarks for the Pentium and low-cost RISC machines that I have reported: > MNDO energy and gradient for C60, converged to 1e-2, without DIIS: > > Computer Time (s) Rel. speed > 486DX 50 MHz 375 1 > Pentium 90 MHz 87.6 4.28 > SGI Indy 100 Mhz 77.8 4.82 > IBM RS/6000-250 66 MHz 51.8 7.24 > DEC 3000 200 MHz (I think) 42.4 8.84 > > The first two numbers are for full HyperChem (user interface and > calculation module) running on the same processor under Windows 3.11. > The last three are for the computation module running on the unix > computer with the HyperChem user interface running on a 486. All > times are wall clock times for start to finish observed on the PC. All times are for HyperChem R4. The 486DX 50 MHz is a clone with 128k secondary cache and 20Mb RAM. The Pentium 90 MHz is a Dell Dimension XPS 90 with 256k secondary cache and 16Mb RAM. The SGI Indy 100MHz is and R4000SC with 1Mb secondary cache and 64Mb RAM. I don't know the cache/memory configurations of the IBM or DEC. All times were measured with a hand held stopwatch (ever heard of the Chang modification?) when machines were "quiet" (no other users) but not in single user mode. The maximal optimization switches that produced working code (-O2 for the RISCs I believe) were set for all compilations, and the source code was identical. I'm sorry if the earlier absence of these details caused any confusion. IMHO Pentium performance is respectable and is very competitive for price/performance. Cheers, Graham ------------ Graham Hurst (hurst@hyper.com) Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com From bear@ellington.pharm.arizona.edu Fri Aug 19 15:39:19 1994 Received: from ellington.pharm.arizona.edu for bear@ellington.pharm.arizona.edu by www.ccl.net (8.6.9/930601.1506) id PAA22924; Fri, 19 Aug 1994 15:24:26 -0400 Received: by ellington.pharm.arizona.edu (931110.SGI/920502.SGI) for chemistry@ccl.net id AA01509; Fri, 19 Aug 94 12:23:50 -0700 Date: Fri, 19 Aug 94 12:23:50 -0700 From: bear@ellington.pharm.arizona.edu (Soaring Bear) Message-Id: <9408191923.AA01509@ellington.pharm.arizona.edu> To: chemistry@ccl.net Subject: dynamics water disruption Some folks are asking for clarification on this: > What methods are folks using to measure that >sufficient water disruption has occurred during >molecular dynamics of solvated molecules? What I mean is that I want to make sure that the water which the software applies around a solute is rather organized and that I want to make sure that it has been shaken around and had their water-water hydrogen bonds disrupted enough. One measure might be to follow the path of an individual water as it moves around the solvent box but the question would be how representative that particular residue is. To rigorously check the path of every water residue would probably take more computer time than I want to devote to this, although might be the kind of thing a water specialist would do. I'll post a summary. Thanks for your interest. bear * UU UU SOARING BEAR * * UU UU Computer Aided Drug Design * * UU UU A University of Arizona, New Pharmacy 404 * * UUUU AAA Tucson, AZ 85721 602-626-6133 * * AA AA where the sun shines * * AAAAAAA * * AA AA e-mail:bear@ellington.pharm.arizona.edu * From ipcakc@vigyan.iisc.ernet.in Fri Aug 19 16:39:22 1994 Received: from relay1.UU.NET for ipcakc@vigyan.iisc.ernet.in by www.ccl.net (8.6.9/930601.1506) id PAA23494; Fri, 19 Aug 1994 15:49:37 -0400 From: Received: from iisc.ernet.in by relay1.UU.NET with SMTP id QQxdrb20711; Fri, 19 Aug 1994 15:49:29 -0400 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA04870; Fri, 19 Aug 94 22:16:26 EDT Received: by vigyan.iisc.ernet.in (smail2.3) id AA17086; 19 Aug 94 11:10:12 EST (Fri) To: CHEMISTRY@ccl.net Subject: CASSCF for HCN and HNC Date: 19 Aug 94 11:10:12 EST (Fri) Message-Id: <9408191110.AA17086@vigyan.iisc.ernet.in> Dear netters, Could you please give more info. regarding how to choose the active space for the equilibrium moelcules HCN and HNC for the CASSCF calculation. I have done the conventional way of choosing the active space by looking at the orbitals of HCN (molecular) and also by looking at the natural population analysis of those orbitals with occupation no.s ranging from 1.98 to 0.02 both in occupied and valence space. I do get an error which goes like t"there is a orbital rotation above 45 degrees ..." I am doing these calculations in Gaussian 92 program. Please mail your suggestions to the following e-mail address. ipcakc@ipc.iisc.ernet.in Thanks in advance, V. Sreedhar Rao, Dept. I.P.C., Indian Institute of Science, BANGALORE - 560 012 - India. From mxm@iris80.biosym.com Fri Aug 19 17:39:55 1994 Received: from bioc1.biosym.com for mxm@iris80.biosym.com by www.ccl.net (8.6.9/930601.1506) id RAA25624; Fri, 19 Aug 1994 17:36:47 -0400 Received: from iris80.biosym.com by bioc1.biosym.com (5.64/0.0) id AA00699; Fri, 19 Aug 94 14:35:46 -0700 Received: by iris80.biosym.com (920330.SGI/920502.SGI) for @bioc1.biosym.com:CHEMISTRY@ccl.net id AA05297; Fri, 19 Aug 94 14:35:45 -0700 Date: Fri, 19 Aug 94 14:35:45 -0700 From: mxm@biosym.com (Max Muir ) Message-Id: <9408192135.AA05297@iris80.biosym.com> To: CHEMISTRY@ccl.net Subject: g90 CASSCF snafu // Subject: CCL:g90 CASSCF calc snafu CALCULATION TERMINATED ATTEMPT TO DO ORBITAL ROTATION GREATER THAN 45 DEGREES YOU HAVE CHOSEN THE WRONG STARTING ORBITALS // my original request Hi Folks, I am trying to optimise the ts from reaction of a hydrogen atom with water. I have a good starting geometry but I have not been able to set up the GAUSSIAN 90 input file correctly. %chk=g90.chk # CAS(3,6)/6-31G* ts from rxn of H radical with H2O 0 2 H O,1,L1 H,2,L2,1,A1 H,3,L3,2,A2,1,D1 L1=0.978 L2=1.332 L3=0.834 A1=99.405 A2=166.700 D1=0.00000 GAUSSIAN gets through to the MCSCF program and then . . ENTER MCSCF PROGRAM NO. OF ORBITALS = 21 NO. OF CORE-ORBITALS = 4 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 11 USED ACCURACY IN CHECKING CONVEGERGENCE = .00000001 15246 Words of memory needed for 4-index transformation. 957327 Words available. NO. LOADS IN INTEGRAL SORT 3 2ND ORD PT ENERGY CV -.211077 CU -.073915 UV -.213784 TOTAL -76.584803 ********** CALCULATION TERMINATED ATTEMPT TO DO ORBITAL ROTATION GREATER THAN 45 DEGREES YOU HAVE CHOSEN THE WRONG STARTING ORBITALS ********** Error termination in Lnk1e. bsh: 21078 Memory fault // end //////////////////////////////// Replies /////////////////////////////////////// //////////////////// 1. Professor Brian Salter-Duke /////////////////////////// From: b_duke@lacebark.ntu.edu.au The problem is exactly what it says. Try doing a ROHF calculation first and then "guess=read" on the control card. My experience is never to do CASSCF from the INDO guess orbitals. I also found Gaussian a bit flaky with CASSCF and now use Gamess (US) most of the time for this method. ///////////////////////////// 2. Mike Robb /////////////////////////////////// Your CASSCF problem arises from two possible sources 1)Your starting orbitals are really bad. Run Guess=only and plot them up. 2)your active space is well defined but you are far from the solution. Use damping to take very small steps iop(5/8=1000) plus 1 card read iin 8f10.8 4 damp factors 3 level shifters and facuv set level shifters to zero, try all 4 damp factors at 0.5 and set facuv to 2.0 //////////////////////////// 3. Paolo Celani ////////////////////////////////// Max, ONLY IF YOU ARE SURE ABOUT YOUR ACTIVE SPACE, try the 'Damping Factor'. Simply add in your input section iop(5/8=1000) (to read Damping Factor from input stream) and at the end of your input a card like this: 0.8 0.8 0.8 0.8 0.0 0.0 0.0 2.0 Feel free to put 0.7 or less (instead of 0.8) if your job fails again but respect the format 8F10.0 . Damping Factor reduce rotation during orbitals optimization: small number --> small rotation (and slower convergence). The card 1.0 1.0 1.0 1.0 0.0 0.0 0.0 2.0 is equivalent to NO DAMPING FACTOR. Tricks: 1) Initially converge 1.00D-04 using Damping Factor then 1.00D-08 without Damping Factor reading MOs of the previous calculation: convergence with very small damping (0.5 or less) is very slow !! 2) If you want to optimize a geometry, remember to include a card of factors for every optimization step you want to do. After few minutes, I obtain for your molecule ... DO AN EXTRA-ITERATION FOR FINAL PRINTING ( 1) EIGENVALUE -.76468807E+02 ( 1) -.9993363 ( 32) -.0349278 ( 9) .0079868 ( 16) -.0051853 ( 62) -.0023699 ( 14) .0017577 ( 49) -.0016274 ( 58) -.0015389 ( 54) -.0009098 ( 41) .0007686 ( 44) -.0006247 ( 34) .0005725 ( 29) .0002402 ( 59) .0002377 ( 27) -.0002224 ( 36) -.0002200 ( 24) .0001895 ( 22) .0001660 ( 51) .0001569 ( 66) .0001276 ( 53) .0001270 ( 48) .0001058 ( 2) -.0000639 ( 57) .0000626 ( 39) .0000584 ( 31) -.0000581 ( 64) .0000546 ( 4) -.0000535 ( 46) -.0000494 ( 56) .0000487 ( 61) .0000425 ( 42) -.0000246 ( 60) -.0000244 ( 52) .0000242 ( 67) .0000195 ( 45) -.0000174 ( 38) -.0000134 ( 65) -.0000116 ( 63) .0000101 ( 69) -.0000075 ( 70) -.0000074 ( 20) .0000062 ( 68) -.0000055 ( 7) .0000013 ( 12) .0000003 ( 11) .0000000 ( 8) .0000000 ( 18) .0000000 ( 26) .0000000 ( 6) .0000000 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 .199735D+01 2 .120217D-10 .100007D+01 3 -.101313D-08 -.882599D-05 .119188D-03 4 -.246629D-07 -.147793D-04 -.575646D-07 .244436D-02 5 .115616D-08 .952015D-05 -.955718D-05 .571319D-08 .893392D-05 6 .116636D-08 -.109691D-04 .817667D-05 -.172985D-08 .195170D-04 6 6 .150320D-04 REMEMBER: ALL OF THIS NEEDS A CORRECT ACTIVE SPACE, SO ... GIVE IT A SECOND LOOK !!! EXAMPLE OF INPUT %chk=g90.chk # CAS(3,6)/6-31G* iop(5/8=1000) ts from rxn of H radical with H2O 0 2 H O,1,L1 H,2,L2,1,A1 H,3,L3,2,A2,1,D1 L1=0.978 L2=1.332 L3=0.834 A1=99.405 A2=166.700 D1=0.00000 0.8 0.8 0.8 0.8 0.0 0.0 0.0 2.0 ///////////////////////////// 4. John J. Nash ///////////////////////////////// Dear Max, I would be most interested in a summary of the replies that you receive to your G90 CASSCF "snafu". I have experienced this problem many times myself but have always managed to get around it in one way or another. For example, occasionally rebuilding the z-matrix will help. Also, this problem seems to depend upon the starting geometry and I have gotten it to run by simply "tweaking" the geometry a bit. The error message was designed (I think) to indicate if the active orbitals in the MCSCF were chosen incorrectly. I believe that this message comes up when the program tries to move an orbital out of the initial active space (i.e., orbital rotation of 90 degrees is a equivalent to swapping the two orbitals). Again, I would greatly appreciate a summary of the replies. ///////////////////////////// 5. Doug Fox ///////////////////////////////////// Dr. Muir, The problem which gives the "ORBITAL ROTATION GREATER THAN 45" error is that the MCSCF has found a lower solution interchanging one of the MO's in the active space with one of the virtual or core orbitals. You need to go back to a smaller basis and try to select the right active space. Try using UHF/STO-3G POP=FULL and look at the orbitals. You may need to use GUESS=ALTER to get the right ones as the highest occupied and lowest unoccupied. In the case of H plus water this will be basically a sigma set. Also think about how many electrons are involved. You have only one OH bond set with three electrons. You may need to increase theis to five electrons to get a sensible description. Once you have a minimum basis solution you can use the checkpoint file, specify this with %chk on each of the above jobs, and GUESS=READ with a 3-21G basis, again single point, to start bootstrapping your self up to a sensible initial guess for 6-31G*. help@gaussian.com ////////////////////////////// end of replies ////////////////////////////////// // In conclusion Adding iop(5/8=1000) to the command line seemed to fix the problem. As I was doing an optimisation I needed additional input lines at the end of the file. 'L2' O - - - - - - - H. / A1 A2 `. L3 L1 / `. / H H Everything appeared to go smoothly. I ran a series of calcs at 'L2' equal to 1.2, 1.3, 1.4, 1.6, 1.8, 2.0 which is roughly the 'reactant' side of the barrier (i.e., HO radical + H2 ) tho I have so far not been able to attain convergence on the 'product' side (HOH + H radical). L2 L3 L1 H-O .... H-H Energy H-H O--H 1.0 1.1 1.2 -76.518426 0.817 0.981 1.3 -76.529535 0.778 0.983 1.4 -76.540262 0.759 0.984 1.5 -76.548827 0.749 0.984 1.6 -76.554195 0.742 0.984 1.7 1.8 -76.563893 0.735 0.984 1.9 2.0 -76.561859 0.737 0.981 Here's my input file . . %chk=g90.chk # CAS(5,7)/6-31G* iop(5/8=1000) SCFCYC=500 OPT OPTCYC=10 ts from rxn of H radical with H2O 0 2 H O,1,L1 H,2,1.400,1,A1 H,3,L3,2,A2,1,0.0 L1=0.978 L3=0.834 A1=99.405 A2=166.700 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 0.4 0.4 0.4 0.4 0.0 0.0 0.0 2.0 // end From d3f012@pellucidar.pnl.gov Fri Aug 19 18:39:20 1994 Received: from pnlg.pnl.gov for d3f012@pellucidar.pnl.gov by www.ccl.net (8.6.9/930601.1506) id SAA25927; Fri, 19 Aug 1994 18:07:09 -0400 From: Received: from pellucidar.pnl.gov (130.20.182.74) by pnlg.pnl.gov; Fri, 19 Aug 94 15:05 PDT Received: by pellucidar.pnl.gov (920330.SGI/920502.SGI) for @pnlg.pnl.gov:chemistry@ccl.net id AA19542; Fri, 19 Aug 94 15:04:55 -0700 Date: Fri, 19 Aug 94 15:04:55 -0700 Subject: C compilers on IBM 590 To: chemistry@ccl.net Message-id: <9408192204.AA19542@pellucidar.pnl.gov> X-Envelope-to: chemistry@ccl.net Has anyone had experience comparing the standard XLC C-compiler that comes bundled with the OS on the new RIOS2 machines from IBM (specifically the 590) and the C-compiler that comes bundled with the C++ PowerBench software development environment? I am specifically interested in any significant differences between the two compilers with regards to performance optimization. Thanks Mark ************************************************************************** Mark A. Thompson Sr. Research Scientist email: d3f012@pnlg.pnl.gov Molecular Science Research Center FAX : 509-375-6631 Pacific Northwest Laboratory voice: 509-375-6734 PO Box 999, Mail Stop K1-90 Richland, WA. 99352 **************************************************************************