Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 5, Issue 10, Pages 2754-2762Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct900365q
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Funding
- National Science Foundation-Department of Materials [0801343]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0801343] Funding Source: National Science Foundation
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We present a comparison of exchange-only interaction energies obtained using several standard exchange functionals in the generalized gradient approximation to Hartree-Fock results for interacting molecules. We observe that functionals with an enhancement factor using a 2/5 power dependence on the gradient of the density for large density gradients offer consistently better agreement with Hartree-Fock calculations than that of alternative functionals. We revisit the functional offering the closest agreement and recalculate it to include its exact large gradient dependence.
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