Subject: MO LCAO with fractional charges

From: Bersuker <[email-masked]>
Date: Mon, 20 Feb 95 16:16:13 CST

Dear Netters:

        We have a non-trivial problem.  Developing a method of semiempirical
fragmentary MO LCAO calculations, we encounter the necessity to calculate the
electronic structure of molecular systems with FRACTIONAL CHARGES.  So
far, we couldn't find any existing method which can be easily adapted to
include fractional charges; to our knowledge, all the known methods are
reasonably assuming that the number of electron is integer.  Could anybody
help us with suggestions or hints?  We promise to generalize the replies for
the CCL.

-- 

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Isaac B. Bersuker		 | E-mail: 
Welch 3.140			 | [email-masked] (prefered)
Dept. of Chemistry	         | [email-masked]
Univeristy of Texas at Austin    | Phone: (512) 471-4671
Austin, TX 78712 	         | Fax:   (512) 471-8696
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