From sals@dirac.CChem.Berkeley.EDU Thu May 8 01:41:45 1997 Received: from nak.berkeley.edu for sals@dirac.CChem.Berkeley.EDU by www.ccl.net (8.8.3/950822.1) id BAA29043; Thu, 8 May 1997 01:00:14 -0400 (EDT) Received: from dirac.CChem.Berkeley.EDU (dirac.cchem.berkeley.edu [128.32.220.116]) by nak.berkeley.edu (8.7.3/8.6.10) with SMTP id WAA03129 for <@mailhost.berkeley.edu:CHEMISTRY@www.ccl.net>; Wed, 7 May 1997 22:00:15 -0700 (PDT) Received: from localhost by dirac.CChem.Berkeley.EDU via SMTP (951211.SGI.8.6.12.PATCH1042/920502.SGI.AUTO) for id WAA02138; Wed, 7 May 1997 22:04:42 -0700 Date: Wed, 7 May 1997 22:04:41 -0700 (PDT) From: Fred Salsbury To: CHEMISTRY@www.ccl.net Subject: NumMol Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, Does anyone know anything about the NumMol program. It's referred to be A. Becke in some of his papers as being a basis set free numerical package for electronic structure calculations. Deos anyone know any details about this program, or how one could obtain a copy? thanks Fred Salsbury sals@dirac.cchem.berkeley.edu From nash@chem.wisc.edu Thu May 8 13:41:52 1997 Received: from mail5.doit.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.8.3/950822.1) id NAA12137; Thu, 8 May 1997 13:25:27 -0400 (EDT) Received: from audumla.students.wisc.edu by mail5.doit.wisc.edu; id MAA27238; 8.7.5/50; Thu, 8 May 1997 12:25:18 -0500 Received: from [144.92.180.124] by audumla.students.wisc.edu; id MAA58650; 8.6.9W/42; Thu, 8 May 1997 12:24:20 -0500 X-Sender: jrnash@144.92.104.66 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 8 May 1997 12:19:13 -0500 To: CHEMISTRY@www.ccl.net From: "John R. Nash" Subject: Babel, burble, banter... A number of people have written to me asking where to find the Babel molecular structure conversion program. The program is by Pat Walters and Matt Stahl of the University of Arizona (both now work at Vertex Pharmaceuticals in slightly-less-sunny Boston). The Babel Home Page is still up at Arizona: http://mercury.aichem.arizona.edu/babel.html The programs are there, and also in the CCL ftp archives: ftp://www.ccl.net Happly Babelling! -john nash almost a PhD -==-John R. Nash-==-nash@chem.wisc.edu-==-UW-Madison Chem. Dept-==- --- "When in doubt, roll!" --- From Alan.Shusterman@directory.Reed.EDU Thu May 8 14:09:41 1997 Received: from reed.edu for Alan.Shusterman@directory.Reed.EDU by www.ccl.net (8.8.3/950822.1) id NAA12144; Thu, 8 May 1997 13:25:31 -0400 (EDT) Received: from isis.Reed.EDU [134.10.2.1 no identification] by reed.edu (Smail-3.2.0.91 1997-Jan-14 #13) id ; Thu, 8 May 1997 10:25:27 -0700 (PDT) Message-id: <3184514@isis.Reed.EDU> Date: 08 May 97 10:25:45 PDT From: Alan.Shusterman@directory.Reed.EDU (Alan Shusterman) Subject: Symmetry bug To: sparlist@wavefun.com, chemistry@www.ccl.net I run into the following bug every few weeks: I build a molecule with a certain symmetry (Cs in this case) and optimize its structure with symmetry ON. Then I try to reoptimize its structure with a larger basis set while still using symmetry, but Spartan stops with the following error message: SPARTAN AB INITIO PROGRAM Molecule (C1) and archive (CS) have differenty symmetry. Calculation terminating. Can anyone tell me at what point the molecule adopted C1 symmetry? (The input file and the molecule on the scree both still have CS symmetry). Does anyone have any advice on how to proceed? (I really want to do the larger basis set with symmetry, so I need to convince Spartan that the molecule does have CS symmetry.) Note: transferring the coordinates in the archive (CS) to the input file doesn't help (Spartan already did this automatically when I set up the calculation for the larger basis set). Spartan still thinks the molecule is C1 and the archive is CS. Alan Alan Shusterman Department of Chemistry Reed College Portland, OR From jmolina@goliat.ugr.es Thu May 8 15:42:00 1997 Received: from goliat.ugr.es for jmolina@goliat.ugr.es by www.ccl.net (8.8.3/950822.1) id OAA18509; Thu, 8 May 1997 14:49:37 -0400 (EDT) Received: from dismol7.ugr.es (dismol7.ugr.es [150.214.18.186]) by goliat.ugr.es (8.8.5/8.7.3) with SMTP id UAA05058 for ; Thu, 8 May 1997 20:48:42 +0200 (MET DST) Message-ID: <33721F09.56AF@goliat.ugr.es> Date: Thu, 08 May 1997 20:44:25 +0200 From: Jose Molina Organization: ugr X-Mailer: Mozilla 3.01 (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Gaussian 94 problems Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit We are in the process of performing calculations of Cu(II) transition metals complexes, our ab-initio calculation with the route card: #T UHF/LANL1DZ FOPT SCF=DIRECT OUTPUT=WFN TEST give us alwas the same error RR out of range #2 in DOTRANS error termination can someone tell me how to solve it, any comment are welcome. many thanks jose molina From gdp@ppco.com Thu May 8 16:41:52 1997 Received: from relay.ppco.com for gdp@ppco.com by www.ccl.net (8.8.3/950822.1) id PAA23434; Thu, 8 May 1997 15:55:43 -0400 (EDT) Received: by relay.ppco.com id AA06413 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Thu, 8 May 1997 14:55:25 -0500 Message-Id: <199705081955.AA06413@relay.ppco.com> Received: by relay.ppco.com (Internal Mail Agent-1); Thu, 8 May 1997 14:55:25 -0500 X-Sender: gdp@pop3-host.ppco.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Thu, 08 May 1997 14:55:24 -0500 To: chemistry@www.ccl.net From: "George D. Parks" Subject: Gaussian on P6: Linux vs. NT? Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" There has been some discussion of Gaussian94 running on P6 computers recently. All have focused on Gaussian compiled under the Linux operating system. Has anyone done benchmarks of GaussianW running under NT vs. the Linux system? Please direct replies to me, and I will summarize to the list. George Parks Phillips Petroleum Company (918) 661-7780 gdp@ppco.com From genghis@darkwing.uoregon.edu Thu May 8 20:41:55 1997 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.3/950822.1) id UAA06571; Thu, 8 May 1997 20:38:00 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.5/8.8.5) with SMTP id RAA21721; Thu, 8 May 1997 17:37:50 -0700 (PDT) Date: Thu, 8 May 1997 17:37:50 -0700 (PDT) From: Dale Andrew Braden To: Alan Shusterman cc: sparlist@wavefun.com, chemistry@www.ccl.net Subject: Re: CCL:Symmetry bug In-Reply-To: <3184514@isis.Reed.EDU> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Alan, I have had all kinds of problems with Spartan in controlling molecular symmetry, and I have rarely been able to work around them. Spartan seems to use rather loose cutoffs in determining molecular symmetry. The Builder would tell me that the molecule had Cs symmetry, but when I transferred the coordinates to Gaussian 94, it was C1. I looked at the coordinates carefully, and found that they did not in fact describe a Cs structure-- close, but not exactly, and Gaussian 94 spotted the difference. If you haven't already done so, check to make sure that the cartesian coordinates show reflection symmetry EXACTLY. Best regards, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From bakowies@brok.ucsf.EDU Thu May 8 21:41:55 1997 Received: from cgl.ucsf.EDU for bakowies@brok.ucsf.EDU by www.ccl.net (8.8.3/950822.1) id UAA07154; Thu, 8 May 1997 20:48:54 -0400 (EDT) Received: from brok.ucsf.EDU (brok.ucsf.EDU [128.218.14.126]) by cgl.ucsf.EDU (8.8.5/GSC4.26) with ESMTP id RAA04046 for ; Thu, 8 May 1997 17:48:54 -0700 (PDT) Received: by brok.ucsf.EDU (1.37.109.16/GSC4.21) id AA116559001; Thu, 8 May 1997 17:50:01 -0700 From: bakowies@brok.ucsf.EDU (Dirk Bakowies) Message-Id: <199705090050.AA116559001@brok.ucsf.EDU> Subject: Gaussian, MP2 calc. To: chemistry@www.ccl.net Date: Thu, 8 May 97 17:50:01 PDT Cc: bakowies@brok.ucsf.EDU Mailer: Elm [revision: 70.85] Dear CCL members, I tried to run a single point MP2 calculation, using Gaussian94 Rev.E.1 on a Cray C90. After entering the MP2 part, the program stopped with the message "PickT4: no shell combinations can fit!" Since I am not sure whether this is a resource (memory, disk) problem or a more severe technical issue I would like to hear your opinion before I try to redo this rather expensive calculation. Thank you in advance, Dirk Bakowies. P.S.: I'll append the the last few lines of the output. -- ******************************************** * Dr. Dirk Bakowies * * Department of Pharmaceutical Chemistry * * University of California * * San Francisco CA 94143-0446 * * PHONE +1-415-4764026 * * FAX +1-415-4760688 * * EMAIL bakowies@cgl.ucsf.edu * ******************************************** Standard basis: Aug-CC-pVDZ (5D, 7F) There are 452 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 1 integral format. Two-electron integral symmetry is turned on. 452 basis functions 828 primitive gaussians 51 alpha electrons 51 beta electrons nuclear repulsion energy 812.9969171110 Hartrees. One-electron integrals computed using PRISM. There are 1 eigenvalues of the overlap less than 1.0E-05 The smallest eigenvalue of the overlap matrix is 5.194E-06 Projected INDO Guess. Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RHF) = -625.897116021 A.U. after 20 cycles Convg = 0.4501E-08 -V/T = 2.0007 S**2 = 0.0000 Range of M.O.s used for correlation: 14 452 NBasis= 452 NAE= 51 NBE= 51 NFC= 13 NFV= 0 NROrb= 439 NOA= 38 NOB= 38 NVA= 401 NVB= 401 **** Warning!!: The largest alpha MO coeffient is 0.10013941E+03 Disk-based method using OVN memory for 17 occupieds at a time. Estimated scratch disk usage= 1855941345 words. Actual scratch disk usage= 1854031721 words. JobTyp=1 Pass 1: I= 1 to 13. PickT4: no shell combinations can fit! NKLS2p= 39 NKLS2= 39 MaxCom= 37 Error termination via Lnk1e in /usr/local/apps/g94/bin/l906.exe.