Note
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MULLIK¶
A full Mulliken Population analysis [41,42] is to be done on the final RHF wavefunction. This involves the following steps:
The eigenvector matrix is divided by the square root of the overlap matrix, S.
The Coulson-type density matrix, P, is formed.
The overlap population is formed from |$P_{ \\lambda\sigma} S_{\lambda\sigma}$|.
Half the off-diagonals are added onto the diagonals.