A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions
Asim Najibi, Lars Goerigk
JOURNAL OF PHYSICAL CHEMISTRY A | AMER CHEMICAL SOC | Published : 2018
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Awarded by Australian Research Council Discovery Early Career Researcher Award
Awarded by Melbourne Bioinformatics
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.