Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectra Using Correlated Wave Function Methods
Author:
Affiliation:
1. Interdisciplinary Center for Scientific Computing, University of Heidelberg, 69117 Heidelberg, Germany
2. Department of Chemistry, Aarhus University, DK-8000 Aarhus, Denmark
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00042
Reference81 articles.
1. Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
2. X-ray and Electron Spectroscopy of Water
3. Ab initio simulations of x-ray emission spectroscopy with the GW+ Bethe-Salpeter equation method
4. Accurate quasiparticle calculation of x-ray photoelectron spectra of solids
5. Accurate Absolute and Relative Core-Level Binding Energies from GW
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