| Job Name | |
| Calculation |
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| Theory | |
| Excited State Method | |
| Excited State Functional | |
| Basis Set | |
| ONIOM Method (Layer B) | |
| Charge | |
| Multiplicity | |
| Charge (Layer A) | |
| Multiplicity (Layer A) | |
| Charge (Layer B) | |
| Multiplicity (Layer B) | |
| Unrestricted | |
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| Memory | |
| Output Mode | |
| Emprical Dispersion | |
| Solvent | |
| Anharmonic Frequency Analysis | |
| Calculate Raman intensities | |
| Calculate VCD intensities | |
| Optimization Mode | |
| Calculate Force Constants | |
| IRC Direction | |
| IRC Maximum Points | |
| AIMD num steps | |
| AIMD step size (amu1/2*bohr/104) | |
| AIMD ensemble | |
| AIMD initial velocities | |
| AIMD vib mode # / energy (kcal/mol) / direction | |
| AIMD temperature (K) | |
| Transition Density to State | |
| Optimize Excited State | |
| Calculate spin-spin coupling | |
| Use Checkpoint File | |
| Save Checkpoint File | |
| Second Geometry (job number) | |
| Basis Set Type | |
| Cartesian Coordinates | |
| Include Connectivity | |
| Density Fitting | |
| Disable Symmetry | |
| Additional Keywords | |
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