Subject: call for papers ACS Fall 96.

From: [email-masked] (Adi Treasurywala)
Date: Wed, 31 May 95 11:41 EDT

Folks,
        I have volunteered to organize a symposium at the Fall 1996 ACS
conference
in Florida around the topic of 

                VALIDATION in COMPUTATIONAL CHEMISTRY. 

The main interest in doing this is to learn how validation at different levels 
(algorithm, code, application etc) is being performed and how it can and does 
affect what we do.

        Already several authorities in the discipline have agreed to give
talks. I would
like to invite those who are interested in presenting a talk on some aspect
of this topic
to contact me as soon as possible but not later than the end of July 1995.
This will give 
me some idea of the number of talks etc. Deadlines for abstracts and so on
can be worked 
out later.

        Thanks in anticipation of a your prompt attention and help in making
this a success.

Adi M Treasurywala,
Allelix Biopharmaceuticals Inc.,
6850 Goreway Drive,
Mississauga Ont.
CANADA L4V 1V7
(416)677 0831
FAX (416)677 5344
email [email-masked]

---

From: Shubin Liu <[email-masked]>
Date: Wed, 31 May 1995 13:24:29 -0400 (EDT)

Dear all CCLers:
	
I am now trying to construct the Fock-Dirac density matrix as an exercise
from the Hartree-Fock wavefunctions (say, Clementi-Roetti type) to compute 
the exchange energy or so. But the results I obtained are good only for 
closed-shell two- and four-electron systems, and very bad for other 
systems. I am just wondering why they behave like this. Any comments?

Thank you for your attention!

Shubin
.............................................................................
Shubin Liu

Department of Chemistry			    Email: [email-masked]
University of North Carolina		           [email-masked]
Chapel Hill, NC 27599-3290		    Tel  : (919) 962-0150(O)
USA                                                (919) 914-6923(H)
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