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The basis set convergence of the density functional energy for H2

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  • Kim Aa Christensen, SDU, Odense University, DK-5230 M.
  • ,
  • F. Jensen
The convergence of the density functional energy of H is shown to be exponential with respect to basis set size from results obtained with fully optimized basis sets. The convergence is slightly slower than for the Hartree-Fock energy, but the basis set requirements are very similar. The variation in optimal exponents between different density functional methods is similar to that between different molecules for the Hartree-Fock method. The results indicate that hierarchical basis sets for systematically approaching the Hartree-Fock limit are likely also to be suitable for estimating the basis set limit for density functional methods.
Original languageEnglish
JournalChemical Physics Letters
Pages (from-to)400-403
Number of pages4
Publication statusPublished - 2000
Externally publishedYes

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