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 kwargexternal_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
- addChargeAngstrom(Q, x, y, z)[source]¶
Function to add a point charge of magnitude Q at position (x, y, z) Angstroms.