Subject: Yaehmop without overlap

From: Xavier ASSFELD <[email-masked]>
Date: Thu, 14 Mar 2002 10:32:43 +0100

Hey,

does someone knows if it is possible with YAEHMOP to
request the diagonalization of the Hamiltonian matrix
directly (i.e. in the nonorthogonal basis). I would like
to do so for teaching purpose, to show that antibonding
destabilization is equal to bonding stabilization if the
overlap is neglected.
Thanx.
 
-- 

                                      ...Xav

Ast. Pr. Xavier Assfeld             [email-masked]
Laboratoire de Chimie theorique     (T) 33 3 83 91 21 49
Universite Henri Poincare           (F) 33 3 83 91 25 30
F-54506 Nancy BP 239                http://www.lctn.uhp-nancy.fr