Subject: Force constants in redundant internal coordinates?

From: <[email-masked]>
Date: Wed, 19 Apr 1995 10:03:04 -0500 (EST)

Is there a program (or literature reference) to convert cartesian force
constants into force constants in full redundant internal coordinates? By this
I mean a force constant for every bond, every bond angle, and every torsion,
for a total in excess of 3N-6.  The results are of interest to one of the
spectroscopists here at NIST, and he wants to avoid re-inventing the wheel. 
I believe the stretches are of special interest.

Any help will be appreciated!

Karl Irikura

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Dr. Karl Irikura
Chemical Kinetics and Thermodynamics Division
National Institute of Standards and Technology
Gaithersburg, MD  20899
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