Dispersion-corrected Rung 3.5 density functionals

Theoretical Chemistry Accounts - Tập 132 - Trang 1-9 - 2013
Jessie Girgis1, Benjamin G. Janesko2
1Department of Physics, University of Dallas, Irving, USA
2Department of Chemistry, Texas Christian University, Fort Worth, USA

Tóm tắt

This work extends our Rung 3.5 exchange-correlation density functionals by incorporating empirical internuclear “-D” dispersion corrections. The resulting PBE+ $$\Uppi$$ (s)-D and $$\Uppi$$ 1PBE-D functionals are tested for a broad range of noncovalent interactions. The functionals provide reasonable accuracy approaching existing dispersion-corrected semilocal and hybrid functionals. Application to a molecule-surface reaction illustrates these methods’ potential.

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Theoretical Chemistry Accounts

Tập 132

1-9

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