Avoiding Unbound Anions in Density Functional Calculations

Details Avoiding Unbound Anions in Density Functional Calculations Avoiding Unbound Anions in Density Functional Calculations

2011-03-23

arxiv.org/abs/1103.4467v1

Physics

Condensed Matter

Other Condensed Matter

Scientific paper

Converged approximate density functional calculations usually do not bind anions, due to large self-interaction error. But Hartree-Fock calculations have no such prob- lem, producing negative HOMO energies. A recently proposed scheme for calculating DFT energies on HF densities is shown to work very well for molecules, better than the common practice of restricting the basis set, except for cases like CN, where the HF density is too inaccurate due to spin contamination.

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