This PR prevents running additional frequency jobs if frequencies are already reported in the optimization jobs. We instantiate a new frequency dictionary as a mol-level attribute during TS optimization. For Orca and Gaussian optimizations, we read frequencies from the log files and save them in this dictionary. Then, the frequency verifier class checks whether or not frequencies exist, and if they do, no frequency job is run. An additional change checks that only 1 imaginary frequency below -100 cm-1 exists to prevent small imaginary frequencies that more likely correspond to an internal bond rotation than a reaction TS.
This PR prevents running additional frequency jobs if frequencies are already reported in the optimization jobs. We instantiate a new
frequencydictionary as a mol-level attribute during TS optimization. For Orca and Gaussian optimizations, we read frequencies from the log files and save them in this dictionary. Then, the frequency verifier class checks whether or not frequencies exist, and if they do, no frequency job is run. An additional change checks that only 1 imaginary frequency below -100 cm-1 exists to prevent small imaginary frequencies that more likely correspond to an internal bond rotation than a reaction TS.