Before running a 100-atom transition state optimization, run a simple water molecule (H2O) geometry optimization to ensure the software is communicating correctly with your hardware.
– Universities have site licenses and monitor software installations. Using unlicensed software on university property can lead to termination, fines, or a permanent ban from publishing in ACS journals (which often require disclosure of software licensing). gaussian 16w download
Unlike open-source alternatives (like ORCA or NWChem), Gaussian is strictly commercial. Before running a 100-atom transition state optimization, run