pydft_qmmm.interfaces.psi4.psi4_factory

Functionality for building the Psi4 interface.

Functions

psi4_interface_factory(system, /, basis, ...)

Build the interface to Psi4.
pydft_qmmm.interfaces.psi4.psi4_factory.psi4_interface_factory(system, /, basis, functional, charge, multiplicity, output_file=None, output_interval=1, **options)[source]

Build the interface to Psi4.

Parameters:

  • system (System) – The system which will be tied to the OpenMM interface.

  • basis (str) – The name of the basis set or a custom bases set string to use in QM calculations.

  • functional (str) – The name of the functional to use in QM calculations.

  • charge (int) – The net charge (\(e\)) of the QM subsystem.

  • multiplicity (int) – The spin multiplicity of the QM subsystem.

  • output_file (str | None, default: None) – The file to which Psi4 output is written.

  • output_interval (int, default: 1) – The interval at which Psi4 output should be written, e.g., the default value of 1 means that output will be written every calculation.

  • options (str | int | float | bool) – Additional options to provide to Psi4. See Psi4 options for additional Psi4 options.

Return type:

Psi4Potential

Returns:

The Psi4 interface.