Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems

作者:Prasad Viki Kumar; Otero de la Roza Alberto; DiLabio Gino A
来源:Journal of Chemical Theory and Computation, 2018, 14(2): 726-738.
DOI:10.1021/acs.jctc.7b01158