This package calculates time-resolved X-ray Photoelectron Spectroscopy (tr-XPES) signals.
It is written in Python and Matlab.
The quantum chemistry is expected to be done with NWChem.
In the quantum chemistry, the cation excitations are described by using an energy window such that we get transitions from the corresponding core orbital to the valence range. These transitions are equivalent to the photoemission from the neutral excited state. Therefore we need to locate the correct excited state in the cation by mapping onto the excited state of the nuetral molecule. Aditionally, for the calculation of the Dyson orbitals, we need to swap the core orbital index with the one of the orbital replaced in the main transition of the neutral excited state (HOMO in the original case).
Transition dipole moments and rotational averages are coded in Matlab.
The example corresponds to a single point computation of the HBQ system.
The notebook splits the computation in two steps: 1- DO computation 2- Transition moment computation
From the transition moments the computation of the tr-XPES signal is strighforward.
Functionality for calculating MBO is also included.