From chemistry-request@www.ccl.net Fri Jan 8 17:49:55 1999 Received: from achilles.noc.ntua.gr (achilles.noc.ntua.gr [147.102.222.210]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA16320 Fri, 8 Jan 1999 17:49:52 -0500 (EST) Received: from hermes.central.ntua.gr (hermes.central.ntua.gr [147.102.240.3]) by achilles.noc.ntua.gr (8.8.8/8.8.8) with ESMTP id AAA03485 for ; Sat, 9 Jan 1999 00:49:53 +0200 (EET) Received: by hermes.central.ntua.gr with SMTP id AAA19876 ; Sat, 9 Jan 1999 00:45:48 +0200 (EET) Message-ID: <004601be3b58$dea579e0$1bdf6693@titanfocalpoint> From: "Nick Fotopoulos" To: "Computational Chemistry List" Subject: Computational solid state graduate exercise theme ... Date: Sat, 9 Jan 1999 00:47:27 +0200 Dear CCLer's, I am seting up an exercise for engineering students that will present = them with the current achievements of computational chemistry = (especially in the solid state field as many of them follows electrical = engineering). The final target is to stimulate and prepare them to use = the readily available s/w tools or at least be able to operate in = interdisciplinary projects. The exercise approach is molecule --> supermolecular aggr. --> = macromolecules ---> solid state I have already finalized the first 3 phases using freely available s/w = PCGAMESS-US, Hyperchem 5.0 (almost), and Molden.on WIN95 platform, = explaining the various uses of CompChem at differenr levels of theory. I am also aware of BiconEdit program capabilities for DOS and Brillouin = zones prediction at EHMO level. Could you suggest me solid state systems and/or other material that = would be relevant to form a good teaching basis ? Also, are you aware of software capable for solid state calculations at = a level of theory greater than EHMO? I will summarise to the list. Best regards and wishes for a happy & fruitful new year, Dr. Nick Fotopoulos National Technical Univ. of Athens