Next: Voronoi charge Up: Charge analysis Previous: Charge analysis   Contents   Index

## Mulliken charge

The Mulliken charges are output in '*.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 '*.out'. The result stored in '*.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.

t-ozaki 2013-05-22