Subject: partial charges for large molecules

From: [email-masked] (Romano Kroemer)
Date: Thu, 9 Jul 1998 12:19:52 +0100 (BST)

Dear all,

could somebody point me to references for the following problem/method:

I have a large molecule and want to calculate partial charges with a fairly
  sophisticated method. As the molecule is too large, I divide it into
  moderately sized _overlapping_ pieces, calculate the partial charges for
  each of these chunks, and derive then the charges for the whole molecule.
  The "overlapping pieces" procedure is necessary in order to avoid
  "boundary problems".

Comments on the advantages and drawbacks of such an approach (such as the
  perturbations of the charges on one end of the molecule by the charges
  on the other end when the molecule is not linear) are of course
  welcome. 

Thank you very much in advance for your input. I will post a summary to the
  list.

Yours sincerely,
Romano Kroemer

-- 
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Dr. Romano T. Kroemer
Phys. & Theoret. Chem. Lab.
University of Oxford
South Parks Rd.                       | Tel:     ++44-1865-275475 
Oxford OX1 3QZ                        | Fax:     ++44-1865-275410
England, U.K.                         | Email:   [email-masked]
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