optimize_qcengine#

optking.optwrapper.optimize_qcengine(opt_input, computer_type='qc')[source]#

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 MolSSI/QCElemental

  • computer_type (str)

Return type:

dict