From chemistry-request@ccl.net Sat Jan 18 01:50:44 1992 Date: Fri, 17 Jan 1992 22:32 CST From: Andy Holder Subject: ampac To: CHEMISTRY@ccl.net Status: R The most recent version of AMPAC is 2.01 as of this writing. This is available in several formats from QCPE. There are rumors, but nothing can be said at this time. (Mysterious, huh?) There have been a number of parameters published since the release of 2.01, so be aware. Also, a new updated and corrected manual was put on deposit with QCPE when 2.01 was released. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 502 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Sat Jan 18 04:26:44 1992 From: haedener@iacrs1.unibe.ch (Konrad Haedener) Subject: Re: EH program with addtl. features To: CHEMISTRY@ccl.net Date: Sat, 18 Jan 92 10:16:13 NFT Organization: University of Berne, Switzerland Status: R Our group is maintaining an EHMO program called ICONC (based on QCPE #344). It has the following of the required features: o Allows for transition metals o Models repulsive interactions between the cores o Optimizes geometries (minimization by variation of selected int. coords.) Extensions are documented in J. Phys. Chem. 93 (1989) 5366 (part I: diatomics and simple polyatomics) and in the forthcoming part II: large polyatomics. The program is available for MS-DOS, OS/2, VMS and AIX (RS/6000) at no charge. Please direct requests to Prof. Gion Calzaferri (calzaferri@iac.unibe.ch). -- Konrad Haedener Phone: +41 31 65 42 25 Institute for Physical Chemistry FAX: +41 31 65 44 99 University of Berne Switzerland haedener@iac.unibe.ch From chemistry-request@ccl.net Sat Jan 18 17:10:03 1992 Date: Sat, 18 Jan 1992 15:14 CST From: Andy Holder Subject: Damage control. To: CHEMISTRY@ccl.net Status: R OK, my mistake. The newest version of AMPAC is 2.1, not 2.01 as I posted earlier. Sorry folks. You can send your hate mail to me. (Who else was up at 5:30 this morning. Things were a bit blurry. Sorry, Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 502 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Sun Jan 19 12:14:14 1992 Date: Sun, 19 Jan 92 14:42:36 EDT From: vazquez%iqm.unicamp.ansp.br@OHSTVMA.ACS.OHIO-STATE.EDU (Pedro A.M. Vazquez) Subject: Re: Optimization of Fortran Code To: chemistry@ccl.net Status: R Hi: From Personal Workstation, Dec 90 Article:"Another Look at FORTRAN" (by A. G. W. Cameron, Harvard-Smithsonian Center for Astrophysics) "PRISM: Prism is a set of FORTRAN utilities developed by Polyhedron Software Ltd in England and sold in United States by OTG Systems. The centerpiece of the action is SPAG, a utility for replacing the "spaghetti" code found in older FORTRAN programs with modern structured FORTRAN statements. The utility was de veloped for mainframes and is quite mature; the PC version is 2.25 In addition to reestructuring FORTRAN programs, SPAG "pretty prints" the output. There are 50 parameters that the user can adjust to determine the chara cteristics of restruturing and pretty-printing." ..... "The good news is that this is a very valuable set of utilities. The bad news is the price: $3000 for a version in which SPAG can handle 500 non coment lines per module. To get 3000 lines per module, you pay $6000. There is also a required 15 percent maintenance fee per year. These prices also apply to workstation versions of the package" ....... "OTG Systems, Inc P.O. Box 239 Clifford, PA 18413-0239 (717) 222-9100" +================= Pedro/IQ-UNICAMP