From MOSES@CMCHEM.CHEM.CMU.EDU Wed Apr 21 04:48:28 1993 Date: Wed, 21 Apr 1993 8:48:28 EDT From: MOSES@CMCHEM.CHEM.CMU.EDU (D.J. Moses / 412-621-2050) Message-Id: <930421084828.23c00288@CMCHEM.CHEM.CMU.EDU> Subject: Gaussian 92 for Windows To: chemistry@ccl.net To those interested in Gaussian 92 for Windows: There seems to be some misunderstanding about the price of "Gaussian 92 for Windows", which we recently announced as a new product from Gaussian, Inc. My original announcement estimates the price of the computer, stating that a "486 system configured to run G92 for Windows could be purchased for less than $3000". G92 for Windows is priced at $600 for a single-machine binary copy. We also provide discounts to Colleges and Universities who wish to obtain the program for running on more than one 486 system (e.g. classroom environment). I wish to stress once again that this is a COMPLETE version of Gaussian 92, containing every feature in the workstation and supercomputer versions. For your convenience, I attach a copy of my original announcement at the end of this message. Yours Sincerely, David Moses -------------------------------------------------------------------------- GAUSSIAN, INC. 4415 Fifth Avenue Pittsburgh, PA 15213 USA PHONE - 412-621-2050 FAX - 412-621-3563 E-MAIL - info@gaussian.com Dear Gaussian User: We are proud to announce the availability of a new product, Gaussian 92 for Windows. This is a complete version of Gaussian 92, containing every feature in the workstation and supercomputer versions. The entire program runs on 486 systems, and includes a Windows-style interface for setting up and running jobs. Gaussian 92 for Windows requires what is today an average configuration for a newly-purchased system. We estimate that a new 486 system configured to run Gaussian 92 for Windows could be purchased for less than $3000 from the large mail-order PC Vendors**. Many existing systems could be upgraded to the required memory and disk levels for significantly less. To give you some idea of the performance of this product, we've run several typical jobs. The times for each one are given in the following table; note that these are elapsed times (the only time-measure available under Windows), and that the jobs were run on an otherwise idle system: +----------------------------------------------------+---------+----------+ | Description of Job | # Basis | CPU Time | | |Functions|(hrs:mins)| +----------------------------------------------------+---------+----------+ | RHF/6-31G* Frequencies on propellane | 87 | 7:36 | +----------------------------------------------------+---------+----------+ | RMP2/6-31G* Single point energy on acetone | 72 | 0:44 | +----------------------------------------------------+---------+----------+ | RMP4/6-31G* Single point energy on acetaldehyde | 53 | 2:10 | +----------------------------------------------------+---------+----------+ | RHF/6-31+G CI-Singles excited states on benzene | 90 | 2:28 | +----------------------------------------------------+---------+----------+ | RHF/6-31G** Direct SCF Single point energy on TATB | 300 | 20:04 | +----------------------------------------------------+---------+----------+ All jobs were run on a 486 DX 50/2 system with 32 MB of memory. The timings indicate that Gaussian 92 for Windows can easily perform even research-level calculations, although larger jobs would probably be run most conveniently overnight or on weekends. We hope that you will consider adding Gaussian 92 for Windows to your current computational chemistry tools. Yours Sincerely, David J. Moses -------------------------------------------------------------------------- **Contact us if you need a referral to one of these PC vendors. This notice is sent without warranty of any kind, expressed or implied. Gaussian is a registered trademark of Gaussian, Inc. All other trademarks are the property of their respective owners. Specifications and availability subject to change without notice. From noy@tci002.uibk.ac.at Thu Apr 22 18:31:23 1993 From: noy@tci002.uibk.ac.at (Teerakiat Kercharoen) Message-Id: <9304211501.AA21465@tci002.uibk.ac.at> Subject: HONDO for PC To: chemistry@ccl.net Date: Wed, 21 Apr 1993 17:01:23 +22312530 (DFT) Dear Network friends, Does somebody know a FTP site where I can get HONDO program for PC ? It would be nice if the input or documentation in electronic form is available. Thanks in advance. sincerely, Teerakiat From hogue@canada.den.mmc.com Wed Apr 21 07:08:32 1993 Date: Wed, 21 Apr 93 13:08:32 MDT From: hogue@canada.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9304211908.AA03186@canada.den.mmc.com> To: Chemistry@ccl.net Subject: Perluoroethers Dear Netters: Any kind hearted Chemists with semiempirical experience I could use your help! Can you see any holes in my story? My MS thesis is nearing the point where it would be helpful to hear from experienced individuals on what appears to me to be the mechanism of perfluoropolyether (PFPE) reaction with Lewis acid sites and with bare metal. The bare metal reaction (for vapor deposited PFPE) can happen at cryogenic temperatures with the formation of trifluoride (determined by XPS) of either iron (for this substrate) or aluminum (if Al is used). It is very appealing to me to envision all three fluorines on a terminal -CF2-O-CF3 group to be abstracted as atoms. The three electrons left on oxygen could then cleave as CO leaving a -CF2 radical. The reaction with Lewis acid sites seems to me to occur as fluorine anion abstraction at acetal (-O-CF2-O-) groups on the PFPE with two oxygens able to stabilize the cation formed. I discovered a good correlation between the difference in heat of formation of various substrates molecules and their fluorine anions and the reactivity (using DSC) of these substrates with PFPE (Fomblin Z25). Any ideas or comments will be welcomed. Pat Hogue From JAMES@UNCA.EDU Sun Apr 21 11:48:38 1993 Date: 21 Apr 1993 15:48:38 -0400 (EDT) From: "Charles G. James" Subject: Request for ZNDO information To: chemistry@ccl.net Message-Id: <01GXA10BYNL2935BXH@UNCA.EDU> Organization: University of North Carolina at Asheville Could anyone please post or email on any information about the ZNDO/ZINDO? program. Reference etc. It is my understanding that it uses d orbitals in semi-empirical calculations. Thanks. Charles G James Chemistry Department University of North Carolina at Asheville. One University Heights Asheville, NC 28804-3299 Phone: 704-251-6443 james@unca.edu From mes@atlas.chemistry.uakron.edu Wed Apr 21 13:41:14 1993 Date: Wed, 21 Apr 93 17:41:14 EDT From: mes@atlas.chemistry.uakron.edu (Mary Ellen Scott) Message-Id: <9304212141.AA28784@atlas.chemistry.uakron.edu> To: chemistry@ccl.net Subject: pKa Does anyone have a reference, text or guess at the pKa values of fluorinated sugars? ( both the hydrogen an the fluorinated carbon, H-C-F, and the hydrogen and hydroxyl hydrogen on the carbon adjacent to the fluorinated carbon ) Is there a significant dipole effect for the ring conformations as opposed to the aldose or ketose form which would effect the pKa? Please send your responses tomy email address and I will summarizethe responses for the net. Thank you From raman@bioc01.uthscsa.edu Wed Apr 21 12:26:15 1993 From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9304212226.AA05880@bioc01.uthscsa.edu> Subject: MOLSCRIPT - GRAPHICS SOFTWARE! To: chemistry@ccl.net Date: Wed, 21 Apr 1993 17:26:15 -0500 (CDT) I have received numerous queries regarding how one can obtain the program MOLSCRIPT. Due to a problem with my mailer, I have lost some of your mail and hence was unable to send separate replies. I am posting the information here so that anyone interested can obtain this program from its author "free of charge" as long as they complete the license agreement. To reiterate, MOLSCRIPT produces spectacular manuscript quality B&W postscript output from the respective PDB file. One can customise the output to their needs and many articles published dealing with protein structures incorporate B&W figures created with MOLSCRIPT. Recently, there was a brief mention about this program in "The Scientist". Please contact: Dr. Per Kraulis TEL: +44 223 333 596 Department of Biochemistry FAX: +44 223 333 345 University of Cambridge email: pjk19@mbug.bio.cam.ac.uk Tennis Court Rd. Cambridge UK CB2 1QW Dr. Kraulis is leaving Cambridge and is on his way to the Karolinska Inst., but his email will be forwarded to Stockholm. If anyone is having problems reaching him, I can make another email address available (corresponding to the one in Sweden) in a few weeks! The documentation states that once you have signed a license agreement, the program can also be obtained from one of its users in the U.S. and I will be happy to provide the same, if Dr. Kraulis wishes me to do so! -- C.S.Raman raman@bioc01.uthscsa.edu - Internet UNIX Programming & Administration 70412.2354@compuserve.com - CIS SPARC & SGI Systems raman@hermes.chpc.utexas.edu - CHPC Department of Biochemistry craman@launchpad.unc.edu 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** All Science is either Physics or stamp collecting -E.Rutherford ******************************************************************************