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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
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 Pij * Sij
Half the off-diagonal terms are summed into the diagonal terms.
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