From chemistry-request@ccl.net Wed May 29 09:14:55 1991 Date: Wed, 29 May 91 08:30 EST From: "DOUGLAS A. SMITH" Subject: Re: Public Domain Mol Graphics for the Apollo To: wipke@SECS.UCSC.EDU, chemistry@ccl.net, dolata@mercury.aichem.arizona.edu Status: R My research group has been active in porting software to the Apollo workstation platform (i.e. the older DN series, not the new HP stuff). The following software is available from the sources described: MM2 (optimized port) QCPE MOPAC 5.0 QCPE or DAS MOPAC 6.0 DAS GAMESS Mike Schmidt XDRAW DAS The last one, XDRAW, is an Xwindow port of the DRAW program usable to visualize molecules from MOPAC. It includes not only X, but an Apollo GPR specific driver (also an HP 9000 and SUN driver as well). DAS means you can get the program from me. I also have three other pieces of software which we ported to the Apollo. PSI88 is Bill Jorgensos's molecular orbital display package. Bill has always let me give it away in the past, but I always ask that you get his permission first. PSI88 has GKS, HPGL, and PostScript drivers, so you need one of those on your Apollo. We bought Apollo GKS, but I would not recommend it for this purpose. Instead, we use a postscript viewer called PSINT, which we got from someone in France and which I am allowed to distribute. The third piece of software is DENSITY, which came from the Air Force just as did DRAW. Density requires DRAW or XDRAW as a front end. While I don't mind giving any of this away, I ask that you give us credit if you use our ports or software for research and, if you are a commercial outfit (or just big hearted) a token payment for software, media, etc. so that we can continue our development work is always appreciated. Doug Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email FAX0236@UOFT02.UTOLEDO.EDU From chemistry-request@ccl.net Wed May 29 10:53:16 1991 From: leroy@theochem.waterloo.edu (Robert J. Le Roy) Subject: Diatom Radial Schrodinger Solver To: chemistry@ccl.net Date: Wed, 29 May 91 10:03:22 EDT Status: R Re. Landrum's Request for codes to solve the Schrodinger equation for bound and continuum states of arbitrary diatomic molecule potentials. I have published a detailed description of a code BCONT for doing this (which also can use least-squares fits to determine a potential curve from experimental intensities) in Computer Physics Communications 52, 383-395 (1989). While the program can be obtained from the CPC Librarian, an updated version and associated program manual may be obtained by e-mail request to me at the address below. A companion code for simply calculating bound-state eigenvalues, expectation values, matrix elements and Franck-Condon Factors is also available on request. -- Robert J. Le Roy Professor of Chemistry University of Waterloo leroy@theochem.uwaterloo.ca