Subject: Internal Rotation

From: "Varnai Peter" <[email-masked]>
Date: Wed, 20 Dec 1995 15:48:49 GMT+100

Dear CCLers,

I would like to hear how people usually handle low energy internal 
rotations appearing among harmonic frequencies? 
Is the following a not-very-bad approach to correct this problem:
1, check the low frequency dihedral motions to assign the internal 
rotations.
2, subtract these energy contributions from ZPE.
3, thermal energy part of the total energy could be 1/2kt for 
these motions (classical).
In case the Gibbs free energy is needed:
4, calculating with a statistical mechanics formula for the "sum over 
states" for these motions.

Please respond me directly, I will surely send the summary to all!

Peter Varnai
PhD student
[email-masked]