quemb.molbe.mf_interfaces.main.get_mf

quemb.molbe.mf_interfaces.main.get_mf(mol, *, work_dir=None, backend='pyscf', additional_args=None)

Compute the mean-field (SCF) object for a given molecule using the selected backend.

Supports multiple SCF backends, including PySCF and ORCA, with optional RIJCOSX acceleration for large systems. The ORCA runs are isolated in a working directory, which can be provided or inferred from the environment.

Parameters:

  • mol (Mole) – The molecule to perform the SCF calculation on.

  • work_dir (WorkDir | None) – Working directory for external backend calculations (e.g., ORCA). If None, a directory is created based on the environment.

  • backend (Literal['pyscf', 'orca']) –

    The SCF backend to use: “pyscf”, “orca”, or “orca-RIJCOSX”.

    Note

    Using any of the ORCA options requires orca (version >= 6.1) in your path and the ORCA python interface (OPI) to be installed.

  • additional_args (OrcaArgs | None) – Pass on additional arguments to the respective backends.

Return type:

RHF

Returns:

The resulting mean-field (RHF) object from the selected backend.