Subject: Computational solid state graduate exercise theme ...

From: "Nick Fotopoulos" <[email-masked]>
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