UT theoretical chemistry code forum

Dear forum,

I am trying to use the bader code to calculate dipole moments.

The first moment of electron density is as follows:

M_{-}
=
\int_{v} rho(r) * r * dr (1)
=
\sum_i ( \int_{v(i)} rho(r) * r * dr ) (2)

where v(i) is the bader volume associated with atom (i) and rho(r)
the electron ...