initialize_from_psi4#

optking.optwrapper.initialize_from_psi4(calc_name, program, computer_type, dertype=None, **xtra_opt_params)[source]#

Gathers information from an active psi4 instance. to cleanly run optking from a psithon or psi4api input file

Parameters:

  • calc_name (str)

  • computer_type (str)

  • dertype (Union[int, None])

  • program (str)

  • **xtra_opt_params – extra keywords which are not recognized by psi4

Returns:

  • params (op.OptParams)

  • o_molsys (molsys.Molsys)

  • computer (ComputeWrapper)

  • opt_input (qcelemental.models.OptimizationInput)