optimize

optking.optimize.optimize(o_molsys, computer)[source]

Driver for OptKing’s optimization procedure. Suggested that users use EngineHelper, 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