Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes
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DOI: 10.1021/acs.jctc.1c00566
Abstract: Multireference methods are known for their ability to accurately treat states of very different nature in many molecular systems, facilitating high-quality simulations of a large variety of spectroscopic techniques. Here, we couple the multiconfigurational restricted… read more here.
Keywords: ray spectroscopy; soft ray; spectroscopy; line shapes ... See more keywords