The Mulliken charges are output in '*System.Name*.out' by default as shown in
Section 'Test calculation'.
In addition to the Mulliken charge projected to each atom, you can
also find a decomposed Mulliken charge to each orbital in '*System.Name*.out'.
The result stored in '*System.Name*.out' for a methane molecule is as follows:

Decomposed Mulliken populations 1 C Up spin Down spin Sum Diff multiple s 0 0.598003833 0.598003833 1.196007667 0.000000000 sum over m 0.598003833 0.598003833 1.196007667 0.000000000 sum over m+mul 0.598003833 0.598003833 1.196007667 0.000000000 px 0 0.588514081 0.588514081 1.177028163 0.000000000 py 0 0.588703212 0.588703212 1.177406424 0.000000000 pz 0 0.588514081 0.588514081 1.177028162 0.000000000 sum over m 1.765731375 1.765731375 3.531462749 0.000000000 sum over m+mul 1.765731375 1.765731375 3.531462749 0.000000000 2 H Up spin Down spin Sum Diff multiple s 0 0.409066346 0.409066346 0.818132693 0.000000000 sum over m 0.409066346 0.409066346 0.818132693 0.000000000 sum over m+mul 0.409066346 0.409066346 0.818132693 0.000000000 3 H Up spin Down spin Sum Diff multiple s 0 0.409065912 0.409065912 0.818131824 0.000000000 sum over m 0.409065912 0.409065912 0.818131824 0.000000000 sum over m+mul 0.409065912 0.409065912 0.818131824 0.000000000 ....... ....As you can see, the Mulliken charges are decomposed for all the orbitals. There are two kind of summations in this decomposition. One of summations is 'sum over m' which means a summation over magnetic quantum number for each multiple orbital. The second summation is 'sum over m+mul' which means a summation over both magnetic quantum number and orbital multiplicity, where "multiple" means a number to specify a radial wave function. Therefore, Mulliken charges are decomposed to contributions of all the orbitals.

2016-04-03