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The basis set effect on the results of the minimization of the total energy bifunctional E[ρA,ρB]

Published inInternational journal of quantum chemistry, vol. 101, no. 5, p. 543-549
Publication date2005
Abstract

The basis set effect on the results of the minimization of the total energy bifunctional E[ρA,ρB] approximated at the local density approximation level is analyzed for several weak intermolecular complexes. The considered complexes formed by hydrocarbons at the equilibrium geometry were previously studied by means of the same formalism using large decontracted basis sets consisting of Gaussian-type atomic orbitals limited to s-, p-, and d-functions. In this work, we use our two new computer implementations of the formalism to analyze the basis set effects accompanying changing the basis sets from Gaussian-type orbitals to Slater-type orbitals and including f-functions. We show that the interaction energies, their components, and the energies of the highest occupied molecular orbital converge within a range of 0.07 kcal/mol, 0.08 kcal/mol, and 0.06 eV, respectively.

Keywords
  • Basis sets
  • Total energy bifunctional
  • Orbital-free embedding
  • Weak intermolecular complexes
Research group
Citation (ISO format)
DULAK, Marcin, WESOLOWSKI, Tomasz Adam. The basis set effect on the results of the minimization of the total energy bifunctional E[ρA,ρB]. In: International journal of quantum chemistry, 2005, vol. 101, n° 5, p. 543–549. doi: 10.1002/qua.20309
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ISSN of the journal0020-7608
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