Subject: Re: CCL:Band Structure Calculation of Organic Conductor

From: Marie-Liesse Doublet <[email-masked]>
Date: Mon, 16 Oct 1995 15:29:05 +0100

Hi,
        
        For this kind of huge compounds, Extended Huckel method
is one of the best. Of course it depends of what you want to
calculate. If you are interested in the electrical properties,
this method has already given the proof of its usefulness.
Canadell and coworkers have shown for a large variety of these 
salts (as well as for the M(dmit)2, BET-TTF, EDT-TTF salts)
that the electrical properties are govern by the intermolecular
interactions. These intermolecular interactions are quite
well described by the Huckel method.                    
                                    
        The programm called EHMACC has been initially written
by Whangbo and coworkers. ([email-masked]).    
If you are interested in this programm you can contact 
Prof. M.-H. Whangbo in north Carolina.

	For a review of the validity of EHT on the calculation
of the physical properties of organic conductors, you can find
few examples in J. Phys. France I (1993, 1994, 1995).

	Good luck,

		Marie-Liesse DOUBLET

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