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. 2011 Dec 13;108(50):19896-900.
doi: 10.1073/pnas.1115123108. Epub 2011 Nov 23.

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Igor Ying Zhang  1 , Xin Xu, Yousung Jung, William A Goddard 3rd
Affiliations

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Igor Ying Zhang et al. Proc Natl Acad Sci U S A. .

Abstract

We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Görling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N(3) with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster based G3 method (scales as N(7)) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Fig. 1.
Fig. 1.
(A) Potential energy curves for H + CH4 → H2 + CH3 reaction along the reaction coordinate of [R(CH)-R(HH)] (in Å). (B) Intermolecular potentials for CH4-C6H6 complex. R is the distance from the carbon of CH4 to the ring center of C6H6.
See this image and copyright information in PMC

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