Aooverlaps

The attribute aooverlaps is a 2-dimensional Numeric array which holds the numerical values of the overlap between basis functions (ie. orbitals). It is needed for most analyses like Mulliken, C squared, and Mayer's Bond Orders. The indices of the matrix correspond to the basis functions of interest.

Examples

 * aooverlaps[0,3] (overlap between the 1st and 4th basis function)


 * aooverlaps[2,:] (1-dimensional Numeric array containing overlap for every basis function with the 3rd basis function)

Note: This matrix is symmetric, so aooverlaps[i,j] is the same as aooverlaps[j,i].

Logfile requirements

 * Gaussian: iop(3/33=1) must be specified in the input file
 * ADF: Not present, because fooverlaps are used instead