Subject: Re: CCL:Polarizablities

From: [email-masked] (Joel Polowin)
Date: Thu, 12 Sep 96 11:32:52 -0400

> Date: Wed, 11 Sep 1996 17:42:17 -0400 (EDT)
> From: Steve Bennett <[email-masked]>
> 
> 	We are looking for a program (or even better source code) of a 
> program that calculates polarizabilities of molecules.  I am familiar 
> with an old (1976) empirical method devised by Miller and Savchik (JACS 
> 101, 7206) but would like a more recent program adaptable to 
> organometallic species, in addition to organics.  Thanks in advance.  
> Results will be compiled and reposted.

See Miller (JACS *112*, 8533 (1990)) for such a method.  We've implemented
this in our ChemPlus QSAR Properties module, using additional parameters from 
Bondi (_J. Phys. Chem._ *68*, 441 (1964)) and Shannon and Prewitt (_Acta 
Cryst._ *B25*, 925 (1969)) to handle at least some organometallics.  For
example, I optimized ferrocene with ZINDO/1 in HyperChem and calculated
its polarizability with ChemPlus as 14.50 A^3.

Joel 

------------
Joel Polowin, Ph.D.   Manager, Scientific Support
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