From chemistry-request@ccl.net Fri Apr 26 07:38:31 1991 Date: 26 Apr 91 06:59 LCL From: PA13808%UTKVM1.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU To: CHEMISTRY@ccl.net Subject: BITNET mail follows Status: R A NUMBER OF PEOPLE CAME BACK FROM THE RECENT ATLANTA ACS MEETING FULL OF ENTHUSIAM CONCERNING TWO PROGRAMS, DGAUSS, PUT OUT BY THE CRAY P PEOPLE AND A NEW ONE BY BIOSYM. THESE PROGRAMS ARE SUPPOSED TO BE ABLE T TO OPTIMISE THE GEOMETRIES OF ORGANOMETALLIC COMPOUNDS CONTAINING MORE THAN ONE METAL ATOM AND MORE THAN ONE ORGANIC LIGAND IN VERY FEW HO FHOURS OF COMPUTER TIME (ON A CRAY OS SIMILAR MACHINE) USING A DOUBLE ZET ZETA BASIS SET.WOULD ANYONE CARE TO DIRECT ME TO LITERATURE REFERENCES DESCRIBING THE RESULTS OF THESE LOCAL DENSITY FUNCTIONAL METHODS,WITH PARTICULAR REFERENCE TO METHOD AND ACCURACY AND ABILITY TO CONVERGE IN THE CASE OF FLOPPY ORGANIC MOLECULES?.THANK YOU ALL FOR CONSTRUCTIVE COMMENTS ON WORK STATIONS,WHICH LED TO THE PURCHCASE OF A MUCH BETTER (AND MORE EXPENSIVE) MACHINE THAN ORIGINALLY CONTEMPLATED. JOHN E. BLOOR(PA 13808 AT UTKVM1 OR BLOOR@UTKVX1) From chemistry-request@ccl.net Fri Apr 26 12:16:24 1991 Date: Fri, 26 Apr 91 08:51:24 PDT From: ken@iris21.biosym.com (Ken Cluff) To: chemistry@ccl.net Subject: J. Bloor's DMOL inquiry Status: R Sorry to post this generally, but I was unable to reply to the address in John's original posting. Could you, John, and anyone else interested, mail me a more precise email address and/or us mail address and I will have the DMOL group leader Mike Wrinn get you whatever info you desire. Ken Cluff Insight Group Biosym Technologies Inc. ken@biosym.com "When in doubt, riot" - Anon From chemistry-request@ccl.net Fri Apr 26 13:12:09 1991 Date: Fri, 26 Apr 91 12:29:00 From: D342NS1B@VB.CC.CMU.EDU Subject: Suggestion To: chemistry@ccl.net Status: R Several of the messages posted on this list ask questions about issues which are of interest to many of us: hardware, software, general and specific computational methods and so forth. Usually, a person asks a question, most of the replies are NOT sent to the list but directly to the interested party, who does not realize that there are other people also interested in the same issues. Would it be possible for those who ask questions and receive some replies to post a short SUMMARY of respones on the net? In this way, the same questions won't be asked repeatedly, the list won't be flooded with responses, and many of us will be educated on issues we might have never thought before. Incidentally, this is a very common practice on other distribution lists and bulleting boards. Best regards to all. Nikos Sahinidis Carnegie Mellon From jkl@ccl.net Fri Apr 26 17:45:34 1991 Date: Fri, 26 Apr 91 16:02:13 EDT From: jkl@ccl.net Subject: Density Functional Theory (DFT) To: chemistry@ccl.net Status: R The survey of the literature on Density Functional Methods using Gaussian orbitals, and short summary on chemical accuracy of DGauss program is available from Computational Chemistry List archives thanks to Jan Andzelm. In order to get it, you should send one-line e-mail message to OSCPOST@ccl.net or OSCPOST@OHSTPY.bitnet or OSCPOST@oscsunb.ccl.net send dft.gauss from chemistry You can also download the dft.gauss file from Computational Chemistry List anonymous ftp [www.ccl.net - 128.146.36.48, login: anonymous; Password: your_email_address, directory pub/chemistry] You can also contact Jan Andzelm directly at Cray at jwa@cray.com. I decided not to submit this posting to a general distribution (though I personally think that it qualifies as scientific info) so Jan is not accused of commercial advertising and/or a selfserving advertisement of the book on DFT methods. Jan Labanowski jkl@ccl.net JKL@OHSTPY.BITNET