X-ray Related Keywords in the Jaguar Input File

The keywords that are used for calculating X-ray Emission Spectroscopy (XES) based on Kohn-Sham Eigenvalues are shown in Table 1. See the paper by Hanson-Heine et al. for details.

Table 1. Keywords to describe the molecular state
Keyword	Value	Description
ixes_ks	0	Do not perform an XES calculation.
	1	Perform an XES calculation.
xes_core	>0	Index of the core orbital to consider. The default is 1.
xes_ntransitions	>0	The number of transitions to consider starting from the HOMO. The default is 1.
xes_spin	alpha	Consider orbitals with alpha spin in UHF calculations.
	beta	Consider orbitals with beta spin in UHF calculations.