mdi_run

psi4.driver.mdi_run(scf_method, **kwargs)[source]

Begin functioning as an MDI engine

Parameters:
  • scf_method (str) – Method (SCF or post-SCF) used when calculating energies or gradients.

  • molecule – The target molecule, if not the last molecule defined.

  • kwargs – Any additional arguments to pass to psi4.driver.energy() or psi4.driver.gradient() computation.