Journal article

Time-dependent double-hybrid density functionals with spin-component and spin-opposite scaling

Tobias Schwabe, Lars Goerigk

Journal of Chemical Theory and Computation | American Chemical Society | Published : 2017

Abstract

For the first time, we combine time-dependent double-hybrid density functional approximations (TD-DHDFAs) for the calculation of electronic excitation energies with the concepts of spin-component and spin-opposite scaling (SCS/SOS) of electron-pair contributions to their nonlocal correlation components. Different flavors of this idea, ranging from standard SCS parameters to fully fitted parameter sets, are presented and tested on six different parent DHDFAs. For cross-validation, we assess those methods on three benchmark sets that cover small- to medium-sized chromophores (up to 78 atoms) and different excitation types. For this purpose, we also introduce new CC3 reference values for the po..

View full abstract

University of Melbourne Researchers

Grants

Awarded by Australian Research Council


Awarded by Melbourne Bioinformatics


Awarded by National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme


Funding Acknowledgements

T.S. and L.G. were supported by the Group of Eight Australia Germany Joint Research Cooperation Scheme (Go8 Australia and German Academic Exchange Service.). L.G. acknowledges funding through an Australian Research Council Discovery Early Career Researcher Award (Project ID: DE140100550) and by The University of Melbourne within the 2016 Research Grant Support Scheme. L.G. is also grateful for the allocation of generous computing resources by the Victorian Life Science Computation Initiative, now Melbourne Bioinformatics (Project ID: RA0005), and by the National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme (Project ID: fk5).