Subject: Density matrices for large systems

From: [email-masked]
Date: Thu Oct 5 12:06:37 1995 (GMT + 0530)

Dear Netters :

	We have developed a program which can be used for
constructing reliable density matrices for very large systems
[ J.Phys.Chem. 98 (1994) 9165 ] at ab-initio level.  Thereby 
it is possible to evaluate various molecular properties like 
dipole moment, electron density distribution, electrostatic
potential (ESP), bond orders, point charges etc. with extremely
good accuracy without doing the actual ab-initio job for the 
entire system.  It has been tested extensively on many systems 
with great success.  However, we are keen to apply this method
to really meaningful experimental systems such as :

1.  Polypeptides for their ESP's, electrostatic fields, dipole
    moments etc.
2.  Polymers for predicting the sites of interaction, binding
    sites of cations etc.
3.  Zeolites, Cyclodextrins, Crown ethers and other large systems
    involving cages which interact with small molecules.

	We welcome the potential collaborators who would like to 
apply our approach for reliable predictions on their interesting
chemical systems.  All that we need for such a collaborative effort 
is a clear discussion of the chemical aspects of the problem and 
the (preferably) X-ray geometries of the large substrates involved.
	
	We look forward to your enthusiastic response!

						Shridhar Gadre
						October 5, 1995.

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