Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
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DOI: 10.1021/acs.jctc.2c00630
Abstract: We have calculated state-averaged complete-active-space self-consistent-field (SA-CASSCF), multiconfiguration pair-density functional theory (MC-PDFT), hybrid MC-PDFT (HMC-PDFT), and n-electron valence state second-order perturbation theory (NEVPT2) excitation energies with the approximate pair coefficient (APC) automated active-space selection scheme… read more here.
Keywords: active space; excitation; hmc pdft; space selection ... See more keywords