Journal of chemical theory and computation
Multireference Equation-of-Motion-Driven Similarity Renormalization Group for X-ray Photoelectron Spectra.
Shuhang Li, Zijun Zhao, Francesco A Evangelista
Published: 202510.1021/acs.jctc.5c01616
Abstract
We formulate and implement the core-valence separated multireference equation-of-motion-driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoelectron spectra (XPS) of strongly correlated molecular systems. This m…
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