Journal
CHEMICAL PHYSICS LETTERS
Volume 525-26, Issue -, Pages 150-152Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2011.12.069
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Funding
- National Institute of Health [R44GM081928]
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Becke's B05 method for nondynamic correlation is simplified for self-consistent implementation. An alternative form is proposed for the nondynamic correlation factors that do not require solving a complicated nonlinear algebraic equation. The four linear parameters of B05 are re-optimized together with one extra parameter in a modified expression for the second-order same-spin energy contribution. The latter is co-linear with the exact-exchange energy density and does not require higher moments of the relaxed exchange hole. Preliminary tests of this method show that it leads to a slight improvement over the resolution-of-identity B05 results reported previously for atomization energies, and to a definite improvement for reaction barriers of Hydrogen abstraction. (C) 2012 Elsevier B.V. All rights reserved.
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