Journal article
Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies
M Casanova-Páez, L Goerigk
Journal of Chemical Theory and Computation | Published : 2021
Abstract
Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double hybrids for singlet-singlet excitations by Schwabe and Goerigk [ J. Chem. Theory Comput. 2017, 13, 4307-4323 ] and our own works on new long-range corrected (LC) double hybrids for singlet-singlet and singlet-triplet excitations [ J. Chem. Theory Comput. 2019, 15, 4735-4744 and J. Chem. Phys. 2020, 153, 064106 ], we present new LC double hybrids with SCS/SOS that demonstrate further improvement over previously published results and methods. We introduce new unscaled and scaled versions of different global and LC double hybrids based on Becke88 or PBE exchange combined with LYP, PBE, or P86 correlation. For ..
View full abstractRelated Projects (1)
Grants
Awarded by Australian Research Council
Funding Acknowledgements
M.C.-P. acknowledges a "Melbourne Research Scholarship" by The University of Melbourne. L.G. acknowledges generous allocation of resources by the National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme (Project ID: fk5) and Research Platform Services (ResPlat) at The University of Melbourne (Project No. punim0094). This research was also supported by the sustaining and strengthening merit-based access to the NCI LIEF Grant (LE190100021) facilitated by The University of Melbourne.