vibrational calculation

From: young # - at - # slater.cem.msu.edu (Dave Young)
Subject: vibrational calculation
Date: Thu, 21 Oct 93 11:07:37 -0400

 There was a question about getting vibrational frequencies
 by calculating points near the equilibrium geometry.
 The answer is that you need at least three point to do a
 least squares fit to a quadratic, and this will work.
 However, it is better to do more points (5-7) and then
 a least squares fit to a morse potential or a higher order
 polynomial.
 If you're not sure how to get the frequency from this,
 check the book "Molecular Vibrations" by Wilson, Decius and Cross.
 				Dave Young
 				young # - at - # slater.cem.msu.edu
 				youngdc # - at - # msucem