An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited States
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00457
Abstract: This work combines the multireference driven similarity renormalization group (DSRG) with a reference state obtained using improved virtual orbitals (IVOs) and generalized active space configuration interaction (GASCI) to model core-ionized and core-excited states without costly… read more here.
Keywords: dsrg; similarity renormalization; driven similarity; core ionized ... See more keywords
Multireference Equation-of-Motion-Driven Similarity Renormalization Group for X-ray Photoelectron Spectra.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
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
A Cost-Effective Treatment of Spin–Orbit Couplings in the State-Averaged Driven Similarity Renormalization Group Second-Order Perturbation Theory
Sign Up to like & getrecommendations! Published in 2025 at "Molecules"
DOI: 10.3390/molecules30092082
Abstract: We present an economical approach to treat spin–orbit coupling (SOC) in the state-averaged driven similarity renormalization group second-order perturbation theory (SA-DSRG-PT2). The electron correlation is first introduced by forming the SA-DSRG-PT2 dressed spin-free Hamiltonian. This… read more here.
Keywords: dsrg; group; spin orbit; perturbation ... See more keywords