optimize

optking.optimize.optimize(o_molsys, computer)

Driver for OptKing’s optimization procedure. It is suggested that users use optking.opt_helper.EngineHelper, optking.opt_helper.CustomHelper, or one of the external interfaces (Psi4 and Qcengine) to perform a normal (full) optimization

Parameters:

• o_molsys (cls) – optking molecular system

• computer (compute_wrappers.ComputeWrapper)

Returns:

energy and nuclear repulsion energy or MolSSI qc_schema_output as dict

Return type:

float, float or dict