Multireference X-Ray Emission and Absorption Spectroscopy calculations from Monte Carlo Configuration Interaction

Abstract

We adapt the method of Monte Carlo configuration interaction to calculate core-hole states and use this for the computation of X-ray emission and absorption values. We consider CO, CH${}_4$, NH${}_3$, H${}_2$O, HF, HCN, CH${}_3$OH, CH${}_3$F, HCl and NO using a 6-311G** basis. We also look at carbon monoxide with a stretched geometry and discuss the dependence of its results on the cutoff used. The Monte Carlo configuration interaction results are compared with EOM-CCSD values for X-ray emission and with experiment for X-ray absorption. Oscillator strengths are also computed and we quantify the multireference nature of the wavefunctions to suggest when approaches based on a single reference would be expected to be successful.

13 pages, 2 figures

References in corpus (4)

• Applying Monte Carlo configuration interaction to transition metal dimers: exploring the balance between static and dynamic correlation
• Calculations of Potential Energy Surfaces Using Monte Carlo Configuration Interaction
• Approaching exact hyperpolarizabilities via sum-over-states Monte Carlo configuration interaction
• Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities