Dipole Moment, Atomic Charges

Further analysis of the wavefunction can be done through PROPERTIES calculations. For those you have to change the &CPMD section to something like

&CPMD
  PROPERTIES
  RESTART WAVEFUNCTION COORDINATES
&END

and then select the properties that you want to calculate through an additional &PROP section. Here we ask to calculate atomic (partial) CHARGES and the DIPOLE MOMENT.

&PROP
  CHARGES
  DIPOLE MOMENT
&END

In the output you can see that the job type has changed:

 CALCULATE SOME PROPERTIES

[...]

 ACTIVE FLAGS FOR PROPERTIES RUN:

 CALCULATE ATOMIC CHARGES FROM
     REAL SPACE INTEGRATION AND
     DERIVED FROM ELECTROSTATIC POTENTIAL
 CALCULATE DIPOLE MOMENT

 ****************************************************************
 *                    PROPERTY CALCULATIONS                     *
 ****************************************************************

 RESTART INFORMATION READ ON FILE                       ./RESTART
 ***     PHFAC| SIZE OF THE PROGRAM IS   65512/ 835068 kBYTES ***

 CENTER OF INTEGRATION (CORE CHARGE):  10.00000  9.84423 10.00000

 DIPOLE MOMENT
           X           Y           Z       TOTAL
     0.00000    -0.71535     0.00000     0.71535   atomic units
     0.00000    -1.81825     0.00000     1.81825   Debye

 ESP CHARGES| NUMBER OF FITTING POINTS      16576      16576.0000
 ***    PROPPT| SIZE OF THE PROGRAM IS  143028/ 893708 kBYTES ***

 ****************************************************************
    ATOM                 COORDINATES                   CHARGES
                    X         Y         Z           INT       ESP
    1  O        10.0000   10.1262   10.0000      -0.292    -0.656
    2  H         8.5486    8.9983   10.0000       0.147     0.328
    3  H        11.4514    8.9983   10.0000       0.147     0.327
 ****************************************************************

By default the dipole moment will be computed from real space integration (as are the partial charges in the INT column). Please note, that for periodic (bulk) systems the calculation of ESP derived charges may fail and that the Berry phase algorithm may be a better choice to compute the dipole moment. Another alternative to compute (also molecular) dipoles is through the calculation of Wannier centers (see below).