Work

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Year: 2016

Type: article

Abstract: . We further tested MN15 for 10 transition-metal coordination energies, the entire S66x8 database of noncovalent interactions, 21 transition-metal reaction barrier heights, 69 electronic excitation energies of organic molecules, 31 semiconductor band gaps, seven transition-metal dimer bond lengths, and 193 bond lengths of 47 organic molecules. The MN15 functional not only performs very well for our training set, which has 481 pieces of data, but also performs very well for our test set, which has 823 data that are not in our training set. The test set includes both ground-state properties and molecular excitation energies. For the latter MN15 achieves simultaneous accuracy for both valence and Rydberg electronic excitations when used with linear-response time-dependent density functional theory, with an MUE of less than 0.3 eV for both types of excitations.

Source: Chemical Science

DOI: 10.1039/c6sc00705h

Authors: Haoyu S. Yu, Xiao He, Shaohong L. Li, Donald G. Truhlar

Institutions: University of Minnesota, Minnesota Supercomputing Institute, New York University Shanghai, East China Normal University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: diamond

Funders: U.S. Department of Energy, University of Minnesota

Award: ENERGY FRONTIER RESEARCH CENTER FOR INORGANOMETALLIC CATALYST DESIGN