Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics | Zendy

Igor Ying Zhang | Zendy; Xin Xu | Zendy; William A. Goddard | Zendy

Open Access

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

Author(s) -

Igor Ying Zhang,

Xin Xu,

William A. Goddard

Publication year - 2009

Publication title -

proceedings of the national academy of sciences

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.011

H-Index - 771

eISSN - 1091-6490

pISSN - 0027-8424

DOI - 10.1073/pnas.0901093106

Subject(s) - thermochemistry , adiabatic process , formalism (music) , atomic orbital , chemistry , density functional theory , excitation , hybrid functional , computational chemistry , thermodynamics , molecular physics , physics , quantum mechanics , art , musical , visual arts , electron

We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling-Levy coupling-constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component in the exchange term (exact exchange) plus information about the unoccupied Kohn-Sham orbitals in the correlation part (PT2 double excitation). XYG3 is remarkably accurate for thermochemistry, reaction barrier heights, and nonbond interactions of main group molecules. In addition, the accuracy remains nearly constant with system size.

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