Xclaim: a graphical interface for the calculation of core-hole spectroscopies

Abstract

Xclaim (x-ray core level atomic multiplets) is a graphical interface for the calculation of core-hole spectroscopy and ground state properties within a charge-transfer multiplet model taking into account a many-body hamiltonian with Coulomb, spin-orbit, crystal-field, and hybridization interactions. Using Hartree-Fock estimates for the Coulomb and spin-orbit interactions and ligand field parameters (crystal-field, hybridization and charge-transfer energy) the program can calculate x-ray absorption spectroscopy (XAS), x-ray photoemission spectroscopy (XPS), photoemission spectrospcy (PES) and inverse photoemission (IPES) for d- and f-valence metals and different absorption edges. The program runs in Linux, Windows and MacOS platforms.

References in corpus (1)

• Multiplet resonance lifetimes in resonant inelastic X-ray scattering involving shallow core levels

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• Mixed configuration ground state in Iron(II) Phthalocyanine
• The role of rare-earth atoms in the anisotropy and antiferromagnetic exchange coupling at a hybrid metal-organic interface