화학공학소재연구정보센터
Chemical Physics Letters, Vol.623, 14-16, 2015
Further evidences on the quality of meta-GGA linearly scaled one-parameter double-hybrids for frontier orbital energies
This letter dissects the role of kinetic energy density and scaling relations of the correlation functionals for double-hybrid (DH) computations of frontier orbital energies. More specifically, a comparison is made between the one-parameter DH (1DH) and linearly scaled 1DH (LS1DH) schemes containing generalized gradient approximations (GGAs) and meta-GGAs for predicting the ionization potential, electron affinity, and fundamental gap in atomic and molecular systems. Benchmarking several variant versions of DH models, we propose a novel LS1DH approximation based on the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA for evaluating the frontier orbital energies, improving over other tested DHs and Moller-Plesset perturbation calculations. (C) 2015 Elsevier B.V. All rights reserved.