QMMM

class psi4.driver.QMMM

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)

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.