optimize_qcengine

optking.optwrapper.optimize_qcengine(opt_input, computer_type='qc')

Try to optimize, find TS, or find IRC of the system as specifed by a QCSchema OptimizationInput.

Parameters:

• opt_input (Union[OptimizationInput, dict]) – Pydantic Schema of the OptimizationInput model. see https://github.com/MolSSI/QCElemental/blob/master/qcelemental/models/procedures.py

• computer_type (str)

Return type:

dict