Matrix predominantly diagonal

Part (h) From the discussion of the Jacobi method (Sec. 2.8), it would seem that Gauss-Seidel would be the best method of solution for a predominantly diagonal set. However, because calculations in MATLAB are based on matrices, the Jacobi method in matrix form is considerably faster tlian the Gauss-Seidel method in formula form in the MATLAB workspace. 

The ETMC is essentially an interatomic distance matrix (Fig. 3.47), with the diagonal elements containing an electronic structural parameter (atomic charge, polarizability, HOMO energy, etc.). Off-diagonal elements for two atoms that are chemically bonded are used to store information regarding the bond (bond order, polarizability, etc.). Matrices for active compounds in a series are then searched for common features that are not shared by inactive compounds. The successful examples cited are predominately for small, relatively rigid structures where the conformational parameter does not confuse the analysis. 

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