DOI: 10.1063/1.2795693. The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies

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

10.1063/1.2795693

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Cybulski, S. M., & Lytle, M. L. (2007). The origin of deficiency of the supermolecule second-order MÃ¸ller-Plesset approach for evaluating interaction energies. The Journal of Chemical Physics, 127(14).

Authors 2

Slawomir M. Cybulski (first)
Marion L. Lytle (additional)

References 9 Referenced 133

10.1063/1.2190220 / J. Chem. Phys. (2006)
10.1021/ja0633363 / J. Am. Chem. Soc. (2006)
10.1021/jp021805r / J. Phys. Chem. A (2003)
10.1021/jp952760f / J. Phys. Chem. (1996)
{'key': '2023062407012739300_c5'}
{'year': '1998', 'key': '2023062407012739300_c6'} (1998)
10.1080/00268978800100171 / Mol. Phys. (1988)
10.1063/1.2069887 / J. Chem. Phys. (2005)
10.1063/1.2197832 / J. Chem. Phys. (2006)

Dates

Type	When
Created	17 years, 10 months ago (Oct. 10, 2007, 6:13 p.m.)
Deposited	2 years, 2 months ago (June 24, 2023, 4:08 p.m.)
Indexed	2 weeks ago (Aug. 23, 2025, 9:33 p.m.)
Issued	17 years, 10 months ago (Oct. 10, 2007)
Published	17 years, 10 months ago (Oct. 10, 2007)
Published Online	17 years, 10 months ago (Oct. 10, 2007)
Published Print	17 years, 10 months ago (Oct. 14, 2007)

Funders 0

None

BibTeX

@article{Cybulski_2007, title={The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies}, volume={127}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2795693}, DOI={10.1063/1.2795693}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Cybulski, Slawomir M. and Lytle, Marion L.}, year={2007}, month=oct }

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