XMHFL: Software for calculating excited and ionized states of molecules by X-ray

Abstract

XMHFL is a computer program that implements the Single Center Expansion (SCE) method to describe ground, excited and ionized states of a molecular system with one or more vacancies. The simulation mechanism is based on a combination of the three-point difference Numerov scheme and Thomas algorithm. The modular architecture of the XMHFL solvers allows using the generated code as the basis for the development of new methods and algorithms, as well as increasing the possibilities of molecular characterization calculation for X-ray molecular spectroscopy research and training as an educational platform.

Keywords

• Integro-differential equations
• Single center method
• Molecular orbital
• Excited state
• Ionized state