Subject: Q: AIM analysis (Delocalization index)

From: "Hongbin Du" <[email-masked]>
Date: Fri, 7 Jul 2000 14:55:08 -0400

Dear CClers,
I am trying to calculate the delocalization index using AIMPAC preograms,
which is formulated as: F(A,B)=F(B,A)=-sum{sum[Sij(A)Sij(B)]}, where Sij(A)
is the corresponding atomic overlap matrix given by the PROAIM program. Does
anybody know what is the format for the matrix, i.e. how to read the
following matrix for example (using Fortran Language)?

The Atomic Overlap Matrix
Restricted Closed-Shell Wavefunction
  0.000000
  0.000000  0.000000
 -0.000005 -0.000003  0.500000
 -0.000005 -0.000003  0.500000  0.500000
..................................

I would appreciate your help.

Hongbin