After finding the proper number of occupied and unoccupied orbitals from the energy vs time plots, one requires to define new lowest_orbital and highest_orbital values for step 3 or rerun the step 2 from scratch using the new values of lowest_orbital and highest_orbital. By using the step3.limit_active_space(params) the user does not need to rerun step 2 nor writing a script to extract the data from step 2 calculations with the new active space for S, St, and E matrices. This function does all and the new tutorial works for many-body basis.
After finding the proper number of occupied and unoccupied orbitals from the energy vs time plots, one requires to define new lowest_orbital and highest_orbital values for step 3 or rerun the step 2 from scratch using the new values of lowest_orbital and highest_orbital. By using the
step3.limit_active_space(params)the user does not need to rerun step 2 nor writing a script to extract the data from step 2 calculations with the new active space for S, St, and E matrices. This function does all and the new tutorial works for many-body basis.