MULLIKEN — Perform a pseudo-Mulliken population analysis.
MULLIKEN
A full Mulliken-type Population analysis is done on the final RHF wavefunction. This involves the following steps:
the number of microstates at each stage of the selection procedure
The eigenvector matrix is divided by the square root of the overlap matrix, S
The Coulson type density matrix, P, is formed from the modified eigenvector matrix.
The overlap population is formed from P_{ij} * S_{ij}
Half the off-diagonal terms are summed into the diagonal terms.
Copyright © 1992-2013 Semichem, Inc. All rights reserved. |