A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
2011
Zhang, Igor Ying | Xu, Xin | Jung, Yousung | Goddard, William A. III
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 N3 with an overall accuracy of 1.28Â kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06Â kcal/mol for the accurate coupled-cluster based G3 method (scales as N7) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).
اظهر المزيد [+] اقل [-]الكلمات المفتاحية الخاصة بالمكنز الزراعي (أجروفوك)
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