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

Contributors

Dulak, Marcin; Wesolowski, Tomasz Adam

Published in

International journal of quantum chemistry, vol. 101, no. 5, p. 543-549

Publication date

2005

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

UNIGE affiliation entities

UNIGE research groups

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

Main files (1)

Article (Published version)

Identifiers

Journal ISSN

0020-7608
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348downloads

Technical informations

Creation

21/09/2009 16:23:08

First validation

21/09/2009 16:23:08

Update

14/03/2023 15:14:22

Status update

14/03/2023 15:14:21

Last indexation

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