# QMMMbohr¶

class psi4.driver.QMMMbohr[source]

Bases: object

Hold charges and psi4.core.ExternalPotential. To add external charges to a calculation, prefer passing the array of charges with kwarg external_potentials, as in extern2 example.

Methods Summary

 addChargeAngstrom(Q, x, y, z) Function to add a point charge of magnitude Q at position (x, y, z) Angstroms. addChargeBohr(Q, x, y, z) Function to add a point charge of magnitude Q at position (x, y, z) Bohr. addDiffuse(diffuse) Function to add a diffuse charge field diffuse. Function to define a charge field external to the molecule through point and diffuse charges.

Methods Documentation

Function to add a point charge of magnitude Q at position (x, y, z) Angstroms.