Open AccessSoft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes
Author(s) -
Francesco Montorsi,
Francesco Segatta,
Artur Nenov,
Shaul Mukamel,
Marco Garavelli
Publication year - 2022
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.1c00566
Subject(s) - spectroscopy , excited state , xanes , chemistry , spectral line , x ray photoelectron spectroscopy , wave function , atomic physics , core electron , molecular physics , physics , electron , nuclear magnetic resonance , quantum mechanics
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