From wrankin@ee.duke.edu Mon Jun 8 10:41:03 1998 Received: from cerberus.ee.duke.edu (wrankin@cerberus.ee.duke.edu [152.3.193.197]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA25505 Mon, 8 Jun 1998 10:41:02 -0400 (EDT) Received: from localhost (wrankin@localhost) by cerberus.ee.duke.edu (8.8.7/8.8.7) with SMTP id KAA01559 for ; Mon, 8 Jun 1998 10:40:54 -0400 X-Authentication-Warning: cerberus.ee.duke.edu: wrankin owned process doing -bs Date: Mon, 8 Jun 1998 10:40:54 -0400 (EDT) From: "William T. Rankin" To: chemistry@www.ccl.net Subject: Re: fortran Compiler for Linux Box. Options? In-Reply-To: <199806080520.BAA21982@www.ccl.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > What would you recommend? I know the subject has come up in the past, > but compilers are improved all the time, and I would like a follow > up on people's experience and recommendations. I will summary to the > list. > > I am willing to go freeware, but I would spend the money on > a good Fortran compiler to gain the performance. (I also believe > there is no freeware fortran compiler for f90 code!) I picked up some information form The Portland Group, who markets auto-parallelizing FORTRAN compilers for Linux. You may want to look them up at http://www.pgroup.com/ Now having said that, I will point out that even with the best tools, simply running a compiler over existing serial FORTRAN codes will most likely not produce highly scalable parallel code without some sort of programmer direction from within the source. Your milage may vary of course. You may also wat to look at the Bert77 optimiation tools from Paralogic (http://www.plogic.com/), although they deal mainly with distributed "Beowulf style" cluster computing. Good luck, -bill From rivelino@ufba.br Mon Jun 8 16:50:16 1998 Received: from canudos.ufba.br (canudos.ufba.br [192.188.11.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA27810 Mon, 8 Jun 1998 16:48:44 -0400 (EDT) Received: from localhost (rivelino@localhost) by canudos.ufba.br (8.8.8/8.8.8) with SMTP id RAA44112; Mon, 8 Jun 1998 17:47:18 -0300 Date: Mon, 8 Jun 1998 17:47:18 -0300 (GRNLNDST) From: Roberto Rivelino de Melo Moreno To: CHEMISTRY@www.ccl.net Subject: Re: CCL:ONE Electron Molecule. In-Reply-To: <199806080731.IAA12006@rs5.csrsrc.mi.cnr.it> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dario, You can find such a reference in the following papers: E. A. Hylleraas, Z. f. Phys. 71, 739 (1931). 51, 150 (1928). G. Jaffe, Z. f. Phys. 87, 535 (1934). E. Teler, Z. f. Phys. 61, 458 (1930). P. M. Morse and E. C. G. Stueckelberg, Phys Rev. 33, 932 (1929). J. E. Lennard-Jones, Trans. Faraday Soc. 24, 668 (1929) R. Rivelino M. Moreno Universidade Federal da Bahia Instituto de Fisica Salvador Bahia Brazil From ep7@dent.okayama-u.ac.jp Tue Jun 9 01:49:45 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA00181 Tue, 9 Jun 1998 01:49:37 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id OAA10502 for ; Tue, 9 Jun 1998 14:50:43 +0900 (JST) Message-Id: <199806090550.OAA10502@deews1.dent.okayama-u.ac.jp> Date: Tue, 9 Jun 1998 15:06:32 +0900 To: CHEMISTRY@www.ccl.net Subject: =?ISO-2022-JP?B?GyRCI0wbKEI=?= MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: Sometimes, L appear in optimized structural parameters. I try to understand about L and to calculate some ion. However, I can not understand it. I am sorry, please some example send me and please explain it. Thank you. From joubert@ext.jussieu.fr Mon Jun 8 03:36:35 1998 Received: from shiva.jussieu.fr (shiva.jussieu.fr [134.157.0.129]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA22579 Mon, 8 Jun 1998 03:36:27 -0400 (EDT) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.8.8/jtpda-5.3) with ESMTP id JAA23203 ; Mon, 8 Jun 1998 09:35:50 +0200 (CEST) Received: from [134.157.11.17] (CP017.enscp.jussieu.fr [134.157.11.17]) by idf.ext.jussieu.fr (8.8.8/jtpda-5.2) with ESMTP id JAA21512 ; Mon, 8 Jun 1998 09:34:46 +0200 (METDST) Date: Mon, 8 Jun 1998 09:34:46 +0200 (METDST) X-Sender: joubert@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Laurent Joubert Subject: Summary : Postdocs in computational chemistry : WWW sites or newsgroups ? Deart Netters, Last week, I asked this question on the CCL : "I'm looking for a postdoctoral position in computational chemistry. I already know the "job offered list" of the CCL, but I would like to know if there are other sites or newsgroups of interest concerning postdoctoral positions in this area of physical chemistry." Thank you all very much for responding. Here are the internet sites or newsgroups of interest concerning postdoctoral positions : 1 ) http://ellington.pharm.arizona.edu/~bear/index.html#job 2 ) Please see http://www.ks.uiuc.edu/~sergei/jobs/. Most noticable are the newsgroup bionet.jobs.offered, Science magazine professional network, HUM-MOLGEN. 3 ) http://hackberry.chem.niu.edu:70/1/ChemJob http://www.nature.com/ (see international jobs) http://www.nextwave.org/http://quantum.chem.ndsu.nodak.edu/acs/openings.html 4 ) http://quantum.chem.ndsu.nodak.edu/acs/openings.html http://psy.anu.edu.au/academia/chm.htm 5 ) You could have a look at CCP5. This is part of the Daresbury labs in the UK. They send out job ads to anyone who is subscribed. The guy you should write to is M. Leslie. His Email is: m.leslie@dl.ac.uk Alternatively, you could do a search on the web or look up the DL web page: www.dl.ac.uk 6 ) http://arrakis.iimatercu.unam.mx/ (they are looking for postdoc fellows in a supercomputer center in Mexico) 7 ) http://www.unb.ca/chem.html (see "Ajit Thakkar" who has a vacancy in his lab - send him a CV (ajit@unb.ca)) 8 ) A three year post-doctoral position is available immediately or starting any time up to Dec 1st 1998 with Dr. Popelier in the Chemistry Department of UMIST, Manchester. The project is fully funded by EPSRC and is entitled "Rigorous Chemical Interpretation of Atomic Contributions in Accurate Intermolecular Potentials." The project resorts under the heading of Computational/Theoretical Chemistry and essentially combines two theories that have matured independently over the last two decades : "Atoms in Molecules" (Bader) and "Distributed Mutipoles and Spherical Tensors" (Stone). The results are expected to yield genuine insight into the atom-atom contributions of intermolecular potentials and will pave the way more accurate Molecular Dynamics modelling. Although the work is mainly academic, industrial interest will be sought. The candidate can have any nationality but must apply for a work permit if not a citizen of the European Union. The candidate must have experience in ab initio calculations and/or intermolecular potentials. Experience in programming , preferentially FORTRAN is required. Knowledge of "Atoms in Molecules" would be a great advantage but not essential. If you are interested send your CV + two references on your behalf to : Dr.P.Popelier, Dept.of Chemistry, UMIST, M60 1QD Manchester, UK For more details please contact Dr. Popelier at "pla@umist.ac.uk" or call 44-(0)161-200 45 11. 8 ) (In french) : http://garp.univ-bpclermont.fr/guilde/Emploi.html http://www.abg.asso.fr/ Laurent Joubert *********************************************************** Laurent JOUBERT (PhD student) Ecole Nationale Superieure de Chimie de Paris Laboratoire d'Electrochimie et de Chimie Analytique 11, rue Pierre et Marie Curie 75231 PARIS CEDEX 05- FRANCE Tel : (33) 1-55-42-63-91 Fax : (33) 1-44-27-67-50 E-Mail : joubert@ext.jussieu.fr Web page : http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/Laurent *********************************************************** From jaouad@csc.fi Tue Jun 9 05:29:45 1998 Received: from pobox.csc.fi (pobox.csc.fi [128.214.46.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA01084 Tue, 9 Jun 1998 05:29:42 -0400 (EDT) Received: from cypress.csc.fi (cypress-e.csc.fi [128.214.46.7]) by pobox.csc.fi (8.9.0.Beta5/8.9.0.Beta5/CSC/Rtrs-1.22) with SMTP id HAA05888; Tue, 9 Jun 1998 07:13:20 +0300 (EET DST) Date: Tue, 9 Jun 1998 07:12:43 +0300 (EET DST) From: Jaouad El-Bahraoui Reply-To: Jaouad El-Bahraoui To: Melissa Petersen cc: chemistry@www.ccl.net Subject: Re: Gaussain 94 Error Message In-Reply-To: <9806051821.ZM4742@sg10.chem.tue.nl> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Melissa and CCl's A while ago I asked the below question: Does any one know how to solve this kind of problem in g94, I use the version E.2 Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Here I present the summary of responses, and by the way I want to thanks all who gives me a little of his time to solve my problem. all the Best Jaouad *************************************************************************** summary *************************************************************************** On Fri, 5 Jun 1998, Melissa Petersen wrote: > Hi Jaouad, > > I have just joined the computational chemistry list and I noticed that you > posted a message on 25 May concerning an error that you got in g94 i.e. > "Density Matrix breaks symmetry" > > I have also been experiencing this problem. Could you tell me if you have > received any replies? I was not able to find any replies in the message > archives. > > Thanks in anticipation. > Melissa Petersen > > ******************************************************************************** > ******************************************************************************** > Catalysis Research Unit > Department of Chemical Engineering > University of Cape Town > Private Bag, Rondebosch, 7701 > Cape Town > South Africa > > Email: melissa@chemeng.uct.ac.za > or tgakmp@sg10.chem.tue.nl > **************************************************************************************************************************************************************** >From hofmann@thkin.pci.uni-leipzig.de Tue Jun 9 06:53:38 1998 Date: Mon, 25 May 1998 16:23:42 +0100 (GDT) From: hofmann@thkin.pci.uni-leipzig.de To: Jaouad El-Bahraoui Subject: Re: CCL:G:G94 problem..... Hi! Your problem may be a numerical one. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. It arises if the integrals must be the same in a certain symmetry, but they are not. So one hint is to tell the scf-procedure to calculate integrals with respect to symmetry: scf=(intrep) This can be keyword connected to scf=(symm). This one frozens configurations and is a powerful tool to get crazy things. Be careful. Alex ------------------------------------------------------------------------- | | | | Alexander Hofmann | Phone (office) +49-341-97-36337 | | Wilhelm-Ostwald-Institut fuer | Fax (office) +49-341-97-30099 | | Physikalische und Theoretische | | | Chemie | | | Augustusplatz 10-11 | hofmann@thkin.pci.uni-leipzig.de | | | | | D-04109 Leipzig | http://www.uni-leipzig.de/~quant | | | /hofmann/alex.html | ------------------------------------------------------------------------- >From danne@rscqc2.anu.edu.au Tue Jun 9 06:53:49 1998 Date: Tue, 26 May 1998 01:42:04 +1000 From: Danne R Rasmussen To: Jaouad El-Bahraoui Subject: Re: CCL:G:G94 problem..... a few options: a) if you are reading in a guess (using guess=read or guess=check) then don't, b) try using SCF=novaracc i.e. use best integral accuracy at all steps in the SCF, c) if you are doing DFT try SCF=vshift and/or SCF=(vshift,novaracc), d) if you are using many diffuse functions in a large molecule try using a different basis set; diffuse functions can cause convergence problems due to linear dependence etc, e) (risky) if you think you should have symmetry but keep running into problems (i.e. all the above failed) try modifying PCut in the G94 source and recompiling l502 [PCut=1.0D-03 will do it but you risk getting false symmetry]. you can put your special l502.exe in your own home directory (e.g. ~/g94/l502.exe) and modify GAUSS_EXEDIR to include ~/g94 earlier in the path than the $root/g94 directory then your own l502.exe will be used instead of the default executable. good luck, danne >From Krys.Radacki@ac.rwth-aachen.de Tue Jun 9 06:53:55 1998 Date: Mon, 25 May 1998 21:11:30 +0200 From: Krzysztof Radacki To: Jaouad El-Bahraoui Subject: Re: CCL:G:G94 problem..... As far as I know it means that during geometry optimization you have lost symmetry. Try to start without symmetry (NoSymm flag in command line) for example: #P RHF/6-31++G(d,p) opt=z-matrix Nosymm regards Krzys Radacki >From b_duke@quoll.ntu.edu.au Tue Jun 9 06:54:00 1998 Date: Tue, 26 May 1998 09:09:21 +0930 (CST) From: Brian Salter-Duke To: Jaouad El-Bahraoui Subject: Re: CCL:G:G94 problem..... Hi, 1. Check everything. Have you got the right state you want? 2. Do you have an ion? If so do the parent closed shell molecule and use guess=read to get the starting vectors. Maybe try reading the coefficients from a smaller basis set. Cheers, Brian. -- Associate Professor Brian Salter-Duke (Brian Duke) School of Mathematical and Physical Sciences, Northern Territory University, Darwin, NT 0909, Australia. Phone (61) (0)8-89466702 e-mail: b_duke@lacebark.ntu.edu.au or b_duke@quoll.ntu.edu.au >From Megan.Govender@eskom.co.za Tue Jun 9 06:54:05 1998 Date: Tue, 26 May 1998 06:48:54 +0200 From: Megan Govender To: jaouad@csc.fi, jaouad@csc.fr Subject: Re: CCL:G:G94 problem..... Hi.... I also had that same problem optimizing compounds of Uranium some time back... Are you trying similar calculations?...I used to use opt=fp with the nosymm option for these type calculations to get around this problem. Hope this helps... Regards Magan >From simek@rudjer.irb.hr Tue Jun 9 06:54:20 1998 Date: Wed, 27 May 1998 12:40:11 +0200 From: Visnja Simek To: Jaouad El-Bahraoui Subject: Re: CCL:G:G94 problem..... Do you put "NoSym" in # line in addition to other keywords ? Best regards, Visnja ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Visnja Simek Laboratory of Molecular Spectroscopy Rudjer Boskovic Institute P.O.B. 1016, Zagreb CROATIA Tel: (385-1) 456 09 44 Fax: (385-1) 468 00 84 (385-1) 468 01 95 E-mail: simek@rudjer.irb.hr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - \^ ^/ )@ @( +-----------------------oOO--(_)----------------------------------+ | Jaouad El-Bahraoui , Ph.D | +-----------------------------------------------------------------+ | Inorganic Chemistry Laboratory | Tel: +358-9-19140199 | | department of Chemistry, P.O. BOX 55 | Fax: +358-9-19140198 | | University of Helsinki,FIN-00040 | jaouad@nd.edu | | Helsinki, Finland | w3.nd.edu/~jaouad/ | +----------------------Oooo--oOO----------------------------------+ oooO ( ) ( ) ) / \ ( (_/ \_) -------------------------------------------------------------------- I know you believe you understand what you think I said, but I am not sure you realize that what you heard is not what I meant. -------------------------------------------------------------------- From seabra@NPD.UFPE.BR Tue Jun 9 10:41:30 1998 Received: from NPD1.NPD.UFPE.BR (npd1.npd.ufpe.br [150.161.6.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA02399 Tue, 9 Jun 1998 10:41:29 -0400 (EDT) Received: from danon (Danon.DQF.UFPE.BR) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with SMTP id <01IY14SZAVV40025A3@NPD.UFPE.BR> for chemistry@www.ccl.net; Tue, 9 Jun 1998 11:36:11 GMT-3 Date: Tue, 09 Jun 1998 11:51:28 -0300 From: Gustavo de Miranda Seabra Subject: dispersion constants To: chemistry@www.ccl.net Reply-to: Gustavo de Miranda Seabra Message-id: <000a01bd93b6$15ae7e50$7d05a196@danon.dqf.ufpe.br> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 4.72.2106.4 Content-type: text/plain; charset="iso-8859-1" Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 Dear All, Could anyone indicate me some references about the caculation of dispersion (van der Waals) constants (C6 and C8)? Specially, recent references and references with the calculation of those constants to alkali and halide atoms would be of great help. Thanks very much, ---------------------------------------------------------------------------- --------------- Gustavo de Miranda Seabra MSc Student in Chemistry seabra@npd.ufpe.br Federal University of Pernambuco Brazil ---------------------------------------------------------------------------- --------------- From mn1@helix.nih.gov Tue Jun 9 16:03:09 1998 Received: from helix.nih.gov (helix.nih.gov [128.231.2.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA04804 Tue, 9 Jun 1998 16:03:08 -0400 (EDT) Received: (from mn1@localhost) by helix.nih.gov (8.8.5/8.8.5) id QAA23053; Tue, 9 Jun 1998 16:03:06 -0400 (EDT) Date: Tue, 9 Jun 1998 16:03:06 -0400 (EDT) From: "M. Nicklaus" Message-Id: <199806092003.QAA23053@helix.nih.gov> To: CHEMISTRY@www.ccl.net Subject: DFT B3LYP/6-31+G(d,p) Convergence Problem Cc: mn1@helix.nih.gov Dear CCL'ers, After optimizing a structure (60 atoms, 37 non-H) at the HF/3-21G* level, I'm trying to calculate a DFT single point energy at the B3LYP/6-31+G(d,p) level, reading geometry and initial wave function from the checkpoint file. After nearly seven days (!) of CPU time on a very fast machine, the job aborts without having converged, with the following end of the output file: Standard basis: 6-31+G(d,p) (6D, 7F) There are 818 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 818 basis functions 1345 primitive gaussians 132 alpha electrons 132 beta electrons nuclear repulsion energy 4057.3559996761 Hartrees. One-electron integrals computed using PRISM. There are 17 eigenvalues of the overlap less than 1.0D-05 The smallest eigenvalue of the overlap matrix is 1.959D-08 Initial guess read from the checkpoint file: dG-C8-FAAF_01-711_75.49.chk,-1 Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Restarting both DIIS and incremental Fock formation. Restarting both DIIS and incremental Fock formation. Restarting both DIIS and incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB+HF-LYP) = -34352969.2846 A.U. after 65 cycles Convg = 0.1924D-03 -V/T = ******* S**2 = 0.0000 Convergence failure -- run terminated. Error termination via Lnk1e in /sbin/loader. Job cpu time: 6 days 21 hours 27 minutes 49.9 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 30 Scr= 1 Any hints? TIA Marc ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 37 Convent Dr, MSC 4255 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm Laboratory of Medicinal Chemistry, National Cancer Institute, & Center for Molecular Modeling, Ctr. for Information Technology, NIH ------------------------------------------------------------------------ From zuilhof@Sg1.OC.WAU.NL Tue Jun 9 17:01:51 1998 Received: from net.wau.nl (NET.WAU.NL [137.224.10.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA05593 Tue, 9 Jun 1998 17:01:49 -0400 (EDT) Received: from SG1.OC.WAU.NL by NET.WAU.NL (PMDF V5.1-10 #23446) with SMTP id <01IY1SUROJAS004CIO@NET.WAU.NL> for CHEMISTRY@www.ccl.net; Tue, 9 Jun 1998 23:04:49 GMT +0100 Received: from [137.224.136.38] by SG1.OC.WAU.NL via SMTP (931110.SGI/930416.SGI) for @Net.WAU.NL:CHEMISTRY@www.ccl.net id AA22181; Tue, 09 Jun 1998 23:01:46 +0200 Date: Tue, 09 Jun 1998 23:02:04 +0200 From: zuilhof@Sg1.OC.WAU.NL (Han Zuilhof) Subject: Re: CCL:G:DFT B3LYP/6-31+G(d,p) Convergence Problem To: "M. Nicklaus" , CHEMISTRY@www.ccl.net Cc: mn1@helix.nih.gov Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Dear Marc, This frequently has happened to me as well, and a good work-around is usually the following: go from HF/3-21G* to B3LYP/3-21G* (just single point), then to B3LYP/6-31G(d,p) (just single point again), and only finally to B3LYP/6-31+G(d,p). Use geom=check & guess=read in every step, and the same checkpoint-file. I.e. a job like (for a neutral singlet system): %chk=marc %mem=6000000 #p b3lyp/3-21G* geom=check guess=read marc's structure 0,1 --link1-- %chk=marc %mem=6000000 #p b3lyp/6-31G(d,p) geom=check guess=read marc's structure 0,1 --link1-- %chk=marc %mem=6000000 #p b3lyp/6-31+G(d,p) geom=check guess=read scf=tight marc's structure 0,1 An approach like this worked in nearly all of my b3lyp/6-31+G(d,p) jobs! Good luck, Han ------------------------- At 4:03 PM 6/9/98, M. Nicklaus wrote: >Dear CCL'ers, > >After optimizing a structure (60 atoms, 37 non-H) at the HF/3-21G* level, >I'm trying to calculate a DFT single point energy at the B3LYP/6-31+G(d,p) >level, reading geometry and initial wave function from the checkpoint file. > >After nearly seven days (!) of CPU time on a very fast machine, the job >aborts without having converged, with the following end of the output file: > > Standard basis: 6-31+G(d,p) (6D, 7F) > There are 818 symmetry adapted basis functions of A symmetry. > Crude estimate of integral set expansion from redundant integrals=1.000. > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > 818 basis functions 1345 primitive gaussians > 132 alpha electrons 132 beta electrons > nuclear repulsion energy 4057.3559996761 Hartrees. > One-electron integrals computed using PRISM. > There are 17 eigenvalues of the overlap less than 1.0D-05 > The smallest eigenvalue of the overlap matrix is 1.959D-08 > Initial guess read from the checkpoint file: > dG-C8-FAAF_01-711_75.49.chk,-1 > Warning! Cutoffs for single-point calculations used. > Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. > Requested convergence on MAX density matrix=1.00D-02. > Requested convergence on energy=5.00D-05. > Restarting both DIIS and incremental Fock formation. > Restarting both DIIS and incremental Fock formation. > Restarting both DIIS and incremental Fock formation. > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(RB+HF-LYP) = -34352969.2846 A.U. after 65 cycles > Convg = 0.1924D-03 -V/T = ******* > S**2 = 0.0000 > Convergence failure -- run terminated. > Error termination via Lnk1e in /sbin/loader. > Job cpu time: 6 days 21 hours 27 minutes 49.9 seconds. > File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 30 Scr= 1 > > >Any hints? TIA > >Marc > >------------------------------------------------------------------------ > Marc C. Nicklaus National Institutes of Health > E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 > Phone: (301) 402-3111 37 Convent Dr, MSC 4255 > Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA > http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm > Laboratory of Medicinal Chemistry, National Cancer Institute, & > Center for Molecular Modeling, Ctr. for Information Technology, NIH >------------------------------------------------------------------------ > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: mn1@helix.nih.gov >-- Original Sender From: Address: mn1@helix.nih.gov >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html ______________________________________________________________________ Han Zuilhof | E-mail: ZUILHOF@SG1.OC.WAU.NL Laboratory of Organic Chemistry | FAX : 31-317-484914 Department of Biomolecular Sciences | phone : 31-317-482367 Wageningen Agricultural University | Dreijenplein 8 | 6703 HB Wageningen | "Excite a photochemist!" The Netherlands |