FACTORIZATION OF INTERACTION GRAPHS WITH N-FOLD SYMMETRY - SOME APPLICATIONS IN PPP CALCULATION AND MOLECULAR VIBRATIONAL ANALYSIS

The G and F matrices in the molecular vibration problem, the secular m atrix in Huckel calculation including some nonneighbor interactions, a nd the Fock matrices at any stage of iteration in the Pariser-Parr-Pop le (PPP) calculations on cis- and trans-butadiene, benzene, and s-tria minobenzene systems have been shown to be factorizable by representing them graphically and then applying the generalized technique of split ting of graphs with n-fold symmetry. (C) 1996 John Wiley & Sons, Inc.