The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and omega B97M-V Approaches
Asim Najibi, Lars Goerigk
Journal of Chemical Theory and Computation | AMER CHEMICAL SOC | Published : 2018
Awarded by Melbourne Bioinformatics
Awarded by National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme
The authors thank Dr. Narbe Mardirossian for helpful discussions regarding the implementation of the B97M-V type of functionals and Mr. Marcos Casanova-Pez for technical assistance with maintaining our local version of ORCA. We are grateful for computing time provided by Melbourne Bioinformatics (project ID: RA0005) and by the National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme (project ID: fk5). A.N. acknowledges a Melbourne Research Scholarship and an Australian Research Training Program Scholarship.