Subject: Ab initio calculation of nuclear derivative couplings

From: [email-masked] (Jonathan Stevens)
Date: Tue, 26 Apr 1994 11:39:23 -0500

Recently, Dr. Pinchas Aped posted an inquiry concerning the
existence of ab initio codes capable of calculating first and second
(nuclear) derivative matrix elements between orthogonal Born-Oppenheimer
wave functions. I, also, would be interested to learn of the existence
of any such codes. At the University of Chicago, Professor Karl Freed,
in colaboration with the experimental research group of Laurie Butler,
has been using ab initio techniques to facilitate the interpretation
of experiments probing non-adiabatic reaction dynamics (see, for example,
Jensen et al. J. Chem. Phys. 98(4) 2882 (1993)). Professor Freed's
research group has discussed plans for the development of techniques
for evaluating nuclear radial derivative couplings using the effective
valence shell Hamiltonian (Hv). As a researcher with Professors Butler
and Freed I would be interested in hearing form anyone involved in
projects concerned with the evaluation of such couplings.
 
                                           With thanks,
 
                                              Jonathan Stevens