An example of an ORCA input is provided in Fig. . It typically contains: keyword lines, which start with an exclamation mark (!) and define global options; input blocks, which are enclosed between a percent sign (%) and the prhase end, and offer fine control over settings; and a coordinate block, which is enclosed within asterisks (*) and specifies the molecular geometry, charge, and multiplicity. Comments start with # and are ignored by ORCA. A more extensive explanation of ORCA input is given in the Supplementary Material.