A general approach for the calculation and characterization of x-ray absorption spectra
Author:
Affiliation:
1. Department of Chemistry and Biomolecular Sciences, University of Ottawa, 10 Marie Curie, Ottawa, Ontario K1N 6N5, Canada
2. National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6, Canada
Funder
Natural Sciences and Engineering Research Council of Canada
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5048520
Reference38 articles.
1. Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes
2. Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra
3. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
4. Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
5. Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
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