Subject: Dipole derivatives in G92

From: <[email-masked]>
Date: Thu, 2 Feb 1995 19:17:47 -0700

Dear CCL-friends,

I'm sending the following question in behave of Vanitha, may be
someone out there in the net can help us...

My research entails vibrational circular dichroism (VCD)
spectroscopy of biological molecules.  I plan to use Gaussian92
for frequency analysis of the nucleotide bases.  However, I have
a problem finding the first derivative of the dipole moment with
respect to a normal mode, i.e. I require the transition moment as
input for a semi-empirical method of calculating VCD spectra.
Dipole moment derivatives with respect to Cartesian coordinates
are readily available on the Gaussian92 output but for my
application I require the dipole moment derivative w.r.t normal
modes.  I will appreciate help or suggestions in this regard.

Thank You

Vanitha 

John Lohrenz
Dept. of Chemistry
University of Calgary
2500 University Drive, N.W.
Calgary, Alberta, T2N 1N4
Canada

email: [email-masked]