MULLIK
A full Mulliken Population analysis [
41
,
42
] is to be done on the final RHF wavefunction. This involves the following steps:
1.
The eigenvector matrix is divided by the square root of the overlap matrix,
S
.
2.
The Coulson-type density matrix,
P
, is formed.
3.
The overlap population is formed from
.
4.
Half the off-diagonals are added onto the diagonals.