Skip to content

ENH: Point charge embedding and QMMM functionality in Turbomole calculator

username-removed-709664 requested to merge ikondov/ase:turbomole-qmmm-mk-refactor into master

Adapted the documentation and added two test scripts.

New properties: charges, point charge gradients

New parameters: 'esp fit'

New methods: embed (as required by class Embedding in qmmm.py), get_charges, read_charges, get_forces_on_point_charges, set_point_charges, read_point_charges

New class: PointChargePotential (as required by the Embedding class in qmmm.py)

Merge request reports