Using core-hole reference states for calculating X-ray photoelectron and emission spectra
Abstract
A protocol for removing near-singularities in post-HF calculations of core-ionization energies and X-ray emission spectra is presented, enabling highly reliable calculations of such properties for large molecules and when using large basis sets.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2022
- Source ID
- 10.1039/d2cp00584k
Entities
People
- Andreas Dreuw
- Thomas Fransson
Organizations
- Air Force Office of Scientific Research
- Heidelberg University
- Royal Institute of Technology