Title: Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

Abstract

In this paper, we present the revM06-L functional, which we designed by optimizing against a larger database than had been used for Minnesota 2006 local functional (M06-L) and by using smoothness restraints. The optimization strategy reduced the number of parameters from 34 to 31 because we removed some large terms that increased the required size of the quadrature grid and the number of self-consistent-field iterations. The mean unsigned error (MUE) of revM06-L on 422 chemical energies is 3.07 kcal/mol, which is improved from 3.57 kcal/mol calculated by M06-L. The MUE of revM06-L for the chemical reaction barrier height database (BH76) is 1.98 kcal/mol, which is improved by more than a factor of 2 with respect to the M06-L functional. The revM06-L functional gives the best result among local functionals tested for the noncovalent interaction database (NC51), with an MUE of only 0.36 kcal/mol, and the MUE of revM06-L for the solid-state lattice constant database (LC17) is half that for M06-L. The revM06-L functional also yields smoother potential curves, and it predicts more-accurate results than M06-L for seven out of eight diversified test sets not used for parameterization. Finally, we conclude that the revM06-L functional is well suited for a broadmore » range of applications in chemistry and condensed-matter physics.« less

Authors:

Wang, Ying ^[1]; Jin, Xinsheng ^[1]; Yu, Haoyu S. ^[2]; Truhlar, Donald G.  ^[2];

• Search DOE PAGES for author "Truhlar, Donald G."
• Search DOE PAGES for ORCID "0000-0002-7742-7294"

He, Xiao  ^[3]

• Search DOE PAGES for author "He, Xiao"
• Search DOE PAGES for ORCID "0000-0002-4199-8175"

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+ Show Author Affiliations

1. School of Chemistry and Molecular Engineering, State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China,
2. Chemical Theory Center, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-043,, Nanoporous Materials Genome Center, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-043,, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431,
3. School of Chemistry and Molecular Engineering, State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China,, New York University–East China Normal University (NYU–ECNU) Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China

Publication Date:

Mon Jul 24 00:00:00 EDT 2017

Research Org.:

Univ. of Minnesota, Minneapolis, MN (United States); East China Normal Univ. (ECNU), Shanghai (China); New York Univ. (NYU) Shanghai (China); Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); Ministry of Science and Technology of China; Specialized Research Fund for the Doctoral Program of Higher Education (China); Youth Top-Notch Talent Support Program of Shanghai (China)

OSTI Identifier:

1373629

Alternate Identifier(s):

OSTI ID: 1465965

Grant/Contract Number:  

SC0012702; 21303057; 21673074; 2016YFA0501700; 20130076120019

Resource Type:

Published Article

Journal Name:

Proceedings of the National Academy of Sciences of the United States of America

Additional Journal Information:

Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 114 Journal Issue: 32; Journal ID: ISSN 0027-8424

Publisher:

Proceedings of the National Academy of Sciences

Country of Publication:

United States

Language:

English

Subject:

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Kohn-Sham density functional theory; molecular thermochemistry; solid-state physics; chemical energetics; chemical structures