pydft_qmmm.interfaces.psi4.psi4_interface

The Psi4 software interface and potential.

This module contains the software interface for storing and manipulating Psi4 data types and the potential using Psi4 to calculate energies and forces.

Classes

Psi4Interface(system, functional, charge, ...)	A mix-in for storing and manipulating Psi4 data types.
Psi4Potential(system, functional, charge, ...)	A potential wrapping Psi4 functionality.