QMMMbohr

class psi4.driver.QMMMbohr

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.
populateExtern()	Function to define a charge field external to the molecule through point and diffuse charges.

Methods Documentation

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.

populateExtern()

Function to define a charge field external to the molecule through point and diffuse charges.