How to simulate L-edge XAS and XPS with EOM-CCSD

The simulation of CVS-EOM L-edge spectra is enabled in Q-Chem 5.4 using a two-step state interaction approach, as described in the following article:

In the first step, one needs to compute the target CVS-EOM states and corresponding SOCs using Q-Chem.
From the Q-Chem output, one can construct the SO Hamiltonian, which needs to be diagonalized to correct the energies and oscillator strengths.
This can be done using the l-edge program available in the following git repository:

Instructions and examples on how to run it and on how to set up the corresponding Q-Chem inputs can also be found there.

If you are new to the topic, for a detailed introduction into core-level spectroscopy calculations with Q-Chem watch this webinar: