Subject: dipole moment derivatives / Raman intensities

From: Bob Williams <[email-masked]>
Date: Thu, 17 Feb 1994 13:24:48 -0500

Dear Chemistry Net,

Is there any software available for analytical calculations of
dipole moment derivatives with respect to symmetry group coordinates?

My interest is related to our efforts to calculate the
transition dipole coupling interactions (off diagonal
vibrational force constants) for peptides and proteins.  

I am also interested to know if anyone has developed some empirical
rules for estimating non-resonance Raman intensities with respect
to internal or symmetry coordinates.  The theoretical Raman
activities calculated by ab initio packages such as Gaussian
are not very useful for our purposes.

Bob Williams,  Dept. of Biochemistry, USUHS
[email-masked]