Subject: problem

From: pankaj in your mailbox <[email-masked]>
Date: Mon, 14 Apr 2003 21:12:30 -0700 (PDT)

Dear ccl.net

Can anybody suggest me the way to carry out the
geometry optimisation of the organic salts using
MOPAC. for example i have a molecule which is tertiary
amine. I want to carry out the geometry optimisation
of the same and its hydrochloride salt. Is there a
specific way to do it, as one cannot fix the distance
between the N and Cl ions. this will lead to increase
in the energy.

Please suggest me a way out.

Thanking you

you can send your replies to at

prdaga2001*[at]*yahoo.com

thanking you

cheeres

Pankaj 

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