I’m trying to determine the units for the gradient of the state energy outputted in a force calculation. I’m fairly certain that the units are in eV/Bohr. However, the units are not given in the output and I haven’t been able to find it in the documentation or any other forums to confirm this, so I was hoping that someone might be able to. I’ve attached the section of the output I’m referring to.
Thanks in advance!
The printout is in atomic units, Hartree/Bohr. Your guess makes me suspect you’re coming from a “physics” code, maybe Quantum Espresso where eV is a standard energy unit. In Q-Chem, the internal workings are mostly in atomic units so if something’s unlabeled, that should always be your first guess.