pyscfad.scf.hf.SCF.dip_moment

SCF.dip_moment(mol=None, dm=None, unit='Debye', origin=None, verbose=3, **kwargs)

Dipole moment calculation

\[\begin{split}\mu_x = -\sum_{\mu}\sum_{\nu} P_{\mu\nu}(\nu|x|\mu) + \sum_A Q_A X_A\\ \mu_y = -\sum_{\mu}\sum_{\nu} P_{\mu\nu}(\nu|y|\mu) + \sum_A Q_A Y_A\\ \mu_z = -\sum_{\mu}\sum_{\nu} P_{\mu\nu}(\nu|z|\mu) + \sum_A Q_A Z_A\end{split}\]

where \(\mu_x, \mu_y, \mu_z\) are the x, y and z components of dipole moment

Args:

mol: an instance of Mole dm : a 2D ndarrays density matrices origin : optional; length 3 list, tuple, or 1D array

Location of the origin. By default, the point (0, 0, 0) is used.

Return:

A list: the dipole moment on x, y and z component