Journal article

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

University of Melbourne Researchers

Grants

Awarded by Melbourne Bioinformatics


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


Funding Acknowledgements

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.