Multireference Equation-of-Motion-Driven Similarity Renormalization Group for X-ray Photoelectron Spectra.
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DOI: 10.1021/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 method is numerically robust and computationally efficient, delivering accurate… read more here.
Keywords: dsrg; equation motion; driven similarity; multireference equation ... See more keywords