Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes

Montorsi, Francesco; Segatta, Francesco; Nenov, Artur; Mukamel, Shaul; Garavelli, Marco

doi:10.1021/acs.jctc.1c00566

Title: Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes

Journal Article · 24 January 2022 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.1c00566 · OSTI ID:1841788

Montorsi, Francesco ^[1];

^[1];

^[2];

^[1]

Department of Industrial Chemistry “Toso Montanari”, University of Bologna, Viale del Risorgimento, 4, 40136 Bologna, Italy
Department of Chemistry and Department of Physics & Astronomy, University of California, Irvine, California 92697-2025, United States

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019484

OSTI ID:: 1841788

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 2 Vol. 18; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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