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
Linearized Pair-Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00207
Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) is a post-SCF multireference method that has been successful at computing ground- and excited-state energies. However, MC-PDFT is a single-state method in which the final MC-PDFT energies do not come… read more here.
Keywords: theory; pair density; topology; pdft ... See more keywords
Multi-state pair-density functional theory.
Sign Up to like & getrecommendations! Published in 2020 at "Faraday discussions"
DOI: 10.1039/d0fd00037j
Abstract: Multi-configuration pair-density functional theory (MC-PDFT) has previously been applied successfully to carry out ground-state and excited-state calculations. However, because they include no interaction between electronic states, MC-PDFT calculations in which each state's PDFT energy is… read more here.
Keywords: density functional; pair density; state; pdft ... See more keywords