The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies

Calculations for the complex of thymine and adenine are used to show that the supermolecule second-order Møller-Plesset perturbation theory (MP2) approach for evaluating interaction energies fails in certain cases because of the behavior of one of its components: the uncoupled Hartree-Fock dispersio...

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Veröffentlicht in:The Journal of chemical physics 2007-10, Vol.127 (14), p.141102-141102-4
Hauptverfasser: Cybulski, Slawomir M., Lytle, Marion L.
Format: Artikel
Sprache:eng
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Zusammenfassung:Calculations for the complex of thymine and adenine are used to show that the supermolecule second-order Møller-Plesset perturbation theory (MP2) approach for evaluating interaction energies fails in certain cases because of the behavior of one of its components: the uncoupled Hartree-Fock dispersion energy. A simple approach for correcting the MP2 supermolecule interaction energies is proposed. It focuses on correcting a relatively small difference between the MP2 and coupled cluster interaction energies, which is a very appealing feature of the new approach considering a benchmark role played by coupled cluster results.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2795693