Journal article
A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions
A Najibi, L Goerigk
Journal of Physical Chemistry A | AMER CHEMICAL SOC | Published : 2018
Abstract
Orbital optimization (OO) has been suggested as a way to solve some shortcomings of second-order Møller-Plesset (MP2) variants and double-hybrid density functionals (DHDFs). A closer inspection of the literature, however, shows that the only two studies on OO-DHDFs were limited to three nonempirical PBE-based functionals, which are known to be of only mediocre accuracy. Herein, we provide a more in-depth analysis of OO-DHDFs with the main focus being on main-group thermochemistry, kinetics, and noncovalent interactions. We reanalyze two PBE-based OO-DHDFs and present four new OO-DHDF variants, two of which make use of the spin-component-scaling idea in their nonlocal correlation part. We als..
View full abstractRelated Projects (1)
Grants
Awarded by National Computational Infrastructure
Funding Acknowledgements
This work was carried out as part of an Australian Research Council Discovery Early Career Researcher Award awarded to L.G. (Project Number DE140100550). We also acknowledge generous allocation of computing time from the National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme (Project fk5) and from Melbourne Bioinformatics, formerly known as the Victorian Life Science Computation Initiative (Project RA0005). We thank Prof. J. C. Sancho-Garcia for the xyz coordinates of the optimized oligoacene structures.