compute

qcdb.compute(input_data, program, local_options=None, mode_options=None)

Run an analytic single-point specified in input_data through program qcprog.

Return type:

AtomicResult

Parameters:

• input_data (Union[Dict[str, Any], AtomicInput]) –

• program (str) –

• local_options (Optional[Dict[str, Any]]) –

• mode_options (Optional[Dict[str, str]]) –