QMMM

class psi4.driver.QMMM[source]

Bases: object

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)[source]

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

addChargeBohr(Q, x, y, z)[source]

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

addDiffuse(diffuse)[source]

Function to add a diffuse charge field diffuse.

populateExtern()[source]

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