From jkl@ccl.net Mon Aug 28 07:45:59 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id HAA04096; Mon, 28 Aug 1995 07:45:58 -0400 Received: from rzdspc1.informatik.uni-hamburg.de for brock@chemie.uni-hamburg.de by bedrock.ccl.net (8.6.10/950822.1) id HAA15299; Mon, 28 Aug 1995 07:45:22 -0400 Received: from pcaix4.chemie.uni-hamburg.de (pcaix4.chemie.uni-hamburg.de [134.100.212.6]) by rzdspc1.informatik.uni-hamburg.de (8.6.12/8.6.12) with SMTP id NAA18249 for ; Mon, 28 Aug 1995 13:44:49 +0200 Received: by pcaix4.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA12623; Mon, 28 Aug 1995 13:29:24 +0200 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9508281129.AA12623@pcaix4.chemie.uni-hamburg.de> Subject: Summary MO visualizer To: chemistry@ccl.net Date: Mon, 28 Aug 1995 13:29:24 +0200 (DFT) Cc: brock@chemie.uni-hamburg.de (Mathias Brock) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 4297 Status: R Hi Folks, down there the replies to MO visualizer enquiry. No recommendation included, just as posted. Take most of it ! M. Brock ------------------------------------------------------- From: polowin@hyper.hyper.com (Joel Polowin) Hi, Mathias. > original posting here: > I'm looking for a molecular orbital visualizer. > > I use PC Windows as front end for qm calculations and would like to use a > Windows programm to draw a 3-d-picture > > - for publication purpose - to transfer to standard textprograms > - for education purpose - to choose proper basis sets for abinitio jobs > - for preparation purpose - to start electron correlation jobs > > If anybody has solved *this* MO-problem (commercial or freeware), > I should be grateful for answers. With HyperChem combined with ChemPlus, one can calculate molecular orbitals and then display the isosurfaces. The display can be as a wireframe or as a shaded solid. With HyperChem alone, one can display the orbitals as contour plots. HyperChem for SGI, which will be shipping in a month, will be able to display the isosurfaces without needing other software. I can send you more information and demos about any of these packages if you wish. The demos are also available from our ftp server, ftp.hyper.com, in the directories under /pub/demo . They can also be obtained from our WWW server, http://www.hyper.com . Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ ----------------------------------------------------------------- From: schulte@ws09.pc.chemie.th-darmstadt.de (Joachim Schulte) Hello, I think there exists for UNIX and X-Windows a program called molden (on www.ccl.net) which can do MO-Plots. The ab initio program GAMESS also comes with a routine for plotting its MOs. Unfortunately all these programs need UNIX and X-Windows. I hope I could help you. Greetings, Joachim Schulte (schulte@ws09.pc.chemie.th-darmstadt.de) ---------------------------------------------------- From: work@hal6000.qf.ub.es (Francesc Illas) Hi Mathias, For your purposes I suggest using KGNGRAF from CHEM-STATION, it is coupled to HONDO, GAUSSIAN and MOPAC (at least!), it comes with CHEM-STATION (HONDO8 + KGNGRAF) it makes 2D and 3D beautiful pictures. It is distributed by IBM at $600 roughly. Regards, Francesc Prof. Francesc Illas, Facultat de Quimica, Departament de Quimica Fisica, Universitat de Barcelona, C/ Marti i Franques 1, 08028 Barcelona, SPAIN e-mail: work@hal6000.qf.ub.es phone : 34-3-402 1229 FAX : 34-3-402 1231 or 34-3-411 1492 ======================================================================== From: Olivier Schafer Dear Mathias, You might try a simple program like MOPLOT from the institute of physikal chemistry here in Fribourg. It runs on a PC. For more details see http://sgich1.unifr.ch/pc/moplot.html or download it by ftp: "How to obtain MOPLOT MOPLOT can be copied from the anonymous ftp archive on sgpch1.unifr.ch where it is located in the /moplot directory. It is free of charge. The authors would be grateful to learn about your opinion on MOPLOT and possible bugs in the program. " Regards, Olivier ---------------------------------------------------------- From: hofmann@master.f-1.de.contrib.net (Heinz Hofmann) Lieber Herr Brock, mit Interesse haben wir Ihr posting gelesen. Als Ansatzvorschlaege koennten wir Ihnen Informationen zu HyperChem und Zusatzapplikationen zukommen lassen. Falls von Ihrer Seite Interesse besteht, teilen Sie uns bitte Ihre Postanschrift mit ! Mit freundlichen Gruessen Heinz Hofmann ++++++++++++++++++++++++++++++++++++++++++++++++++++ Science direct Dr. Heinz Hofmann Phone +49-6106-826001 Im grossen Garten 1B Facsimile +49-6106-29124 D-63110 Rodgau Internet : hofmann@f-1.de.contrib.net Germany CompuServe : 100411,2306 ++++++++++++++++++++++++++++++++++++++++++++++++++++