Subject: CCL: Matrix diagonalization

From: <[email-masked]>
Date: Mon, 26 Sep 94 15:08:01 -0400

Can someone give an idea about how to diagonalize the Hessian matrix
in a non-cartesian coordinate system.  The matrix equation is of
the form
HU = AUE
where H is the symmetric hessian ,U the eigenvectors of H, E the eigenvalues
and A the square matrix representing the space metric. When A is the identity
matrix(eg. cartesian space) the problem is straight forward using the
matrix diagonalization routines such as JACOBI or TRED2 and TQLI. But how
do you handle this proble when A is not the identity matrix (such as for
spherical coordinates).
 ***************
 Jerry Perlstein
 Center for Photoinduced Charge Transfer
 Department of Chemistry
 University of Rochester
 Rochester,NY 14627-0216
 Tel: (716)275-2511
 FAX: (716)473-6889
 [email-masked]