From mg37501@sk.msc.edu Sun Aug 7 16:30:28 1994 Received: from noc.msc.edu for mg37501@sk.msc.edu by www.ccl.net (8.6.9/930601.1506) id PAA21002; Sun, 7 Aug 1994 15:40:23 -0400 From: Received: from sk.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA29287; Sun, 7 Aug 94 14:45:52 -0500 Received: by sk.msc.edu (5.61/MSC/v3.0s(901129)) id AA875116; Sun, 7 Aug 94 14:45:46 -0500 Message-Id: <9408071945.AA875116@sk.msc.edu> Subject: New AMSOL avail. from QCPE To: chemistry@ccl.net Date: Sun, 7 Aug 94 14:45:45 CDT X-Mailer: ELM [version 2.3 PL11] The following announcement for version 4.5 of AMSOL will appear shortly in QCPE Bulletin, Volume 14, page 55 (1994). The code is immediately available from QCPE (non-profit, of course). NEW VERSION ANNOUNCEMENT: AMSOL-version 4.5 A new version of AMSOL, version 4.5, is now available. This is a revision of version 4.0, for which the reference is QCPE Bulletin, Volume 13, page 78 (1993). The new version will be cataloged by QCPE as program 606-version 4.5. QCPE received version 4.1 in June and distributed that version in June and July. QCPE received version 4.5 in early August and began distributing it immediately. To determine whether you need to or wish to update your version, consult the version number in your current copy as well as the following summary of major revisions and enhancements in recent versions of AMSOL: 3.0 -- First version with SM2 and SM3 solvation models. 3.0.x -- Bug fixes. Improved portability. 3.5 -- Improved efficiency in the original algorithm for calculating solvent-accessible surface areas (SASAs). A new option (GEPOL) for calculating SASAs. Flexibility options allowing precision vs. computer-time tradeoffs in SASA calculations. More convenient user control of dimensions. 3.5.x -- Bug fixes. 4.0 -- A new option (ASA) for analytic calculation of SASAs. Two new options for convergence strategies for gas-phase and aqueous SCF calculations. A new option to use the GEPOL algorithm to calculate molecular volume. 4.0.x -- Bug fixes. 4.1 -- The SM2.1 model is added. This model uses the force trapezoid algorithm for radial integrations in the dielectric screening algorithm; this algorithm is faster and more stable, improving SCF convergence. New options for external input of atomic charges and/or solvation parameters. 4.1.1 -- Minor bug fixes. 4.5 -- A new option is added for calculating class IV atomic charges of gas-phase molecules by the CM1A and CM1P models. These models are based on a new semiempirical approach that provides meaningful atomic charges (comparable in accuracy to MP2/6-31G* electrostatic fitting charges) with computational effort essentially equivalent to the cost of an AM1 or PM3 calculation. The reader should be alerted to the significant speedups in recent versions. The following table gives typical speedups of version 4.5 relative to version 3.0.1 (all timings are for runs including geometry optimization in aqueous solution; each column is separately normalized): Unix workstation Cray supercomputer version 3.0.1, SM2 or SM3 1 1 version 4.5, SM2 or SM3 26 5 version 4.5, SM2.1 30 7 An updated program description for version 4.5 is given on the following pages (not included in this e-mail post). The authors of AMSOL expect to have SM4 solvation models available for both aqueous and alkane solvents (all noncyclic alkanes, pentane through heptadecane) in a later version of AMSOL, probably in version 5. These solvation models are being parameterized using the new charge models. From kr@shell.portal.com Sun Aug 7 19:30:46 1994 Received: from nova.unix.portal.com for kr@shell.portal.com by www.ccl.net (8.6.9/930601.1506) id SAA26643; Sun, 7 Aug 1994 18:51:50 -0400 Received: from jobe.shell.portal.com (jobe.shell.portal.com [156.151.3.4]) by nova.unix.portal.com (8.6.7/8.6.4) with ESMTP id PAA13470 for ; Sun, 7 Aug 1994 15:57:21 -0700 Received: from DialupEudora (localhost.portal.com [127.0.0.1]) by jobe.shell.portal.com (8.6.4/8.6.4) with SMTP id PAA16129 for ; Sun, 7 Aug 1994 15:57:17 -0700 Date: Sun, 7 Aug 1994 15:57:17 -0700 Message-Id: <199408072257.PAA16129@jobe.shell.portal.com> X-Sender: kr@127.0.0.1 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net From: kr@shell.portal.com (kr) Subject: fwd:GNU seeks ideas for scientific software >Date: Sun, 07 Aug 1994 17:30:40 +0200 >From: annard@wft.stack.urc.tue.nl (Annard Brouwer) >Subject: GNU seeks ideas for scientific software >To: sci-tools@EMBL-Heidelberg.DE >To: sci-tools@EMBL-Heidelberg.DE >Reply-to: rcbaab@urc.tue.nl >Message-id: <9408071530.AA00338@theborg.wft.stack.urc.tue.nl> >Content-transfer-encoding: 7BIT > >Hello, > >I thought this could be of some interest to the subscribers of this list... > >Annard >--- >Give me enough bandwidth and I can transmit the earth. > - Annard Brouwer > annard@stack.urc.tue.nl (NeXTmail appreciated) > PGP Public Key available on request > > >Date: Sun, 31 Jul 94 17:23:58 EDT >Followup-To: poster >From: lenk@gnu.ai.mit.edu >Subject: Survey: what free scientific, mathematical, statistical software is > > wanted? > > [ Please repost this wherever you think is appropriate! ] > >Project GNU of the Free Software Foundation is conducting a survey to >determine the kinds of mathematical software commonly utilized by scientists >and mathematicians. Your answers will help us to determine the programming >tasks we present to our volunteers. This will ultimately result in a more >complete set of math programs and subroutines available as free software. > > >Please answer the following questions with regard to scientific, >mathematical, and/or statistical software: > > 1. What packages are commonly used? > > 2. What programs and subroutines are desired, but not available? > > 3. What freeware currently exists? > > 4. Where else can we ask these questions? > >Please give as much detail as you can, including package name, author, >language, and where it can be found. > >Send responses to math-sw-survey@gnu.ai.mit.edu > > >Thank you! > > Greetings Markus Krummenacker From mxm@iris80.biosym.com Sun Aug 7 20:31:52 1994 Received: from bioc1.biosym.com for mxm@iris80.biosym.com by www.ccl.net (8.6.9/930601.1506) id TAA27906; Sun, 7 Aug 1994 19:34:06 -0400 Received: from iris80.biosym.com by bioc1.biosym.com (5.64/0.0) id AA00300; Sun, 7 Aug 94 16:38:48 -0700 Received: by iris80.biosym.com (920330.SGI/920502.SGI) for @bioc1.biosym.com:CHEMISTRY@ccl.net id AA09165; Sun, 7 Aug 94 16:38:44 -0700 Date: Sun, 7 Aug 94 16:38:44 -0700 From: mxm@biosym.com (Max Muir ) Message-Id: <9408072338.AA09165@iris80.biosym.com> To: CHEMISTRY@ccl.net Subject: g90 CASSCF calc snafu 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 Can somebody help a computational organic chemist out? Regards, Max From steve@carbo.cc.binghamton.edu Sun Aug 7 22:30:32 1994 Received: from carbo.cc.binghamton.edu for steve@carbo.cc.binghamton.edu by www.ccl.net (8.6.9/930601.1506) id VAA01217; Sun, 7 Aug 1994 21:55:39 -0400 Received: by carbo.cc.binghamton.edu (931110.SGI/931108.SGI.ANONFTP) for chemistry@ccl.net id AA13585; Sun, 7 Aug 94 21:45:10 -0400 Date: Sun, 7 Aug 1994 21:44:36 -0400 (EDT) From: Steven Schafer Subject: Q: GAMESS and Transition Metals? (fwd) To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have been trying my hand at using gamess on a number of transition metal complexes, and have been having a few problems. The complexes I am interested in are M(CO)6, M(CO)5, and M2(CO)12, where M is one of Cr, Mn, Fe, Co, Mo, Tc, . . . The electron densities seem to converge pretty well on most accounts, but the geometry optimization always seems to fail on the first iteteration. Here is one of my input files: ! Cr(CO)6 $CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE COORD=CART $END $SYSTEM TIMLIM=600000 $END $BASIS GBASIS=N21 NGAUSS=3 $END $SCF DIRSCF=.TRUE. $END $GUESS GUESS=HUCKEL $END $DATA Cr(CO)6 C1 Chromium 24.0 0.0 0.0 0.0 Carbon 6.0 1.90 0.0 0.0 Carbon 6.0 -1.90 0.0 0.0 Carbon 6.0 0.0 1.90 0.0 Carbon 6.0 0.0 -1.90 0.0 Carbon 6.0 0.0 0.0 1.90 Carbon 6.0 0.0 0.0 -1.90 Oxygen 8.0 3.13 0.0 0.0 Oxygen 8.0 -3.13 0.0 0.0 Oxygen 8.0 0.0 3.13 0.0 Oxygen 8.0 0.0 -3.13 0.0 Oxygen 8.0 0.0 0.0 3.13 Oxygen 8.0 0.0 0.0 -3.13 $END I have also been trying the SBK ECP model and have had no succes with that either. Any help would be greatly appriciated. Thanks in advance, Steven Schafer S.U.N.Y. Binghamton Chemistry Department Binghamton, New York From SHANKSRA@bunyip.ph.rmit.edu.au Sun Aug 7 23:30:32 1994 Received: from peladon.rmit.EDU.AU for SHANKSRA@bunyip.ph.rmit.edu.au by www.ccl.net (8.6.9/930601.1506) id XAA01756; Sun, 7 Aug 1994 23:20:25 -0400 Received: from thal.xx.rmit.EDU.AU by peladon.rmit.EDU.AU with SMTP id AA11312 (5.65c/IDA-1.4.4 for ); Mon, 8 Aug 1994 13:25:47 +1000 Received: From RMITCC/WORKQUEUE2 by thal.xx.rmit.EDU.AU via Charon-4.0-VROOM with IPX id 100.940808132533.352; 08 Aug 94 13:25:52 -1000 Message-Id: To: CHEMISTRY@ccl.net From: "Assoc. Prof. Robert A. Shanks" Organization: rmit applied physics Date: 8 Aug 1994 13:25:38 EST-10 Subject: Biosym Software and SG Indy Computer Reply-To: ShanksRA@rmit.edu.au Priority: normal X-Mailer: Pegasus Mail/Mac v2.02 I use the Biosym Technologies software for polymers and want to upgrade to a new computer. An SG Indigo is too expensive for our budget an it has been suggested that an Indy would be suitable. The processor should be sufficient for calculation requirements, but the lack of a graphics processor will slow down the screen response. I have been advised that an Indy with 32Mb RAM and a 1Gb HD will be sufficient. I would appreciate any CCL members who have used Biosym programs on an Indy sharing their experience on this matter before I make the purchase. I plan to ask SG to demonstrate the software on an Indy, though only a cursorary demonstration will be possible. Yours sincerely, Robert Shanks __________________________________ Assoc. Prof. Robert A. Shanks Associate Professor of Polymer Science Department of Applied Chemistry Royal Melbourne Institute of Technology Box 2476V GPO Melbourne Victoria 3001 Australia Telephone and Fax +61 3 6602122 __________________________________