From owner-chemistry $#at#$ ccl.net Wed May 21 05:12:01 2008
From: "Syed Tarique Moin tarisyed^^^yahoo.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: Hessian matrix to internal coodinates
Message-Id: <-37002-080521051118-2596-e+yT/sVbQ3f5Rc8jc6k6eg:_:server.ccl.net>
X-Original-From: "Syed Tarique Moin" <tarisyed,+,yahoo.com>
Date: Wed, 21 May 2008 05:11:14 -0400


Sent to CCL by: "Syed Tarique Moin" [tarisyed]^[yahoo.com]
Hello,

I am working on force field parameter development for metal complex for 
amber. I have done optimization as well as frequency calculations! Now i 
want to calculate the bond stretching force constant as well as angle 
bending force constant. 

By frequency calculation, i got output containing hessian matrix. Now i want 
to convert this hessian matrix into internal coordinates. Anybody can 
suggest me how to convert these matrices into internal coordinates, then 
finally into force constants.  

Regards.