TY - GEN
T1 - Does GLPT2 offer any actual benefit over conventional HF-MP2 in the context of double-hybrid density functionals?
AU - Santra, Golokesh
AU - Martin, Jan M.L.
N1 - Publisher Copyright: © 2022 Author(s).
PY - 2022/11/23
Y1 - 2022/11/23
N2 - While the inclusion of the nonlocal correlation in fifth rung "double hybrid"functionals is definitely beneficial, one might rightfully ask whether its evaluation in the basis of Kohn-Sham (KS) orbitals has additional value compared to the use of Hartree-Fock reference orbitals (in a type of multilevel scheme). We have investigated this question for a very large and chemically diverse dataset, GMTKN55. We conclude that KS reference orbitals are undoubtedly beneficial, but the benefit is not as large as one might intuitively expect.
AB - While the inclusion of the nonlocal correlation in fifth rung "double hybrid"functionals is definitely beneficial, one might rightfully ask whether its evaluation in the basis of Kohn-Sham (KS) orbitals has additional value compared to the use of Hartree-Fock reference orbitals (in a type of multilevel scheme). We have investigated this question for a very large and chemically diverse dataset, GMTKN55. We conclude that KS reference orbitals are undoubtedly beneficial, but the benefit is not as large as one might intuitively expect.
UR - http://www.scopus.com/inward/record.url?scp=85129674406&partnerID=8YFLogxK
U2 - https://doi.org/10.1063/5.0119281
DO - https://doi.org/10.1063/5.0119281
M3 - منشور من مؤتمر
T3 - AIP Conference Proceedings
BT - International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021
A2 - Simos, Theodore
A2 - Tsitouras, Charalambos
A2 - Kalogiratou, Zacharoula
A2 - Monovasilis, Theodore
PB - American Institute of Physics
T2 - International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021
Y2 - 4 September 2021 through 7 September 2021
ER -