Mulliken Population Analysis

=== Mulliken Population Analysis ===
  Atom Symbol   Population       Charge
 ----------------------------------------
     1      H     1.000000     0.000000
     2      H     1.000000     0.000000
 ----------------------------------------
  Total            2.000000     0.000000

Fields

Formula

The Mulliken population for atom A is:

$$q_A=\sum _{\mu \in A}\sum _{\nu }{P}_{\mu \nu }{S}_{\mu \nu }$$

where the sum over μ runs over basis functions centered on atom A.

The atomic charge is:

$$Q_A=Z_A-q_A$$

Notes

• Mulliken populations are basis-set dependent and can be unreliable for large/diffuse basis sets
• Total population equals total number of electrons
• Total charge equals molecular charge
• For UHF, separate α and β populations are available
• Mulliken analysis is printed by default for all calculations