Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
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
Automated Active Space Selection with Dipole Moments.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01128
Abstract: Multireference calculations can provide accurate information of systems with strong correlation, which have increasing importance in the development of new molecules and materials. However, selecting a suitable active space for multireference calculations is nontrivial, and… read more here.
Keywords: active space; space; space selection; dipole moments ... See more keywords
Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b01293
Abstract: Efficient and robust approximations to the full configuration interaction (full-CI) method such as the density matrix renormalization group (DMRG) and the full-CI quantum Monte Carlo (FCIQMC) algorithm allow for multiconfigurational self-consistent field (MC-SCF) calculations of… read more here.
Keywords: perturbation theory; space; space selection; active space ... See more keywords