DOI: 10.1002/jcc.10320. Improved third‐order Møller

Improved third‐order Møller–Plesset perturbation theory

10.1002/jcc.10320

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractBased on a partitioning of the total correlation energy into contributions from parallel‐ and antiparallel‐spin pairs of electrons, a modified third‐order Møller–Plesset (MP) perturbation theory is developed. The method, termed SCS–MP3 (SCS for spin‐component‐scaled) continues previous work on an improved version of MP2 (S. Grimme, J Chem Phys 2003, 118, 9095). A benchmark set of 32 isogyric reaction energies, 11 atomization energies, and 11 stretched geometries is used to assess to performance of the model in comparison to the standard quantum chemical approaches MP2, MP3, and QCISD(T). It is found, that the new method performs significantly better than usual MP2/MP3 and even outperforms the more costly QCISD method. Opposite to the usual MP series, the SCS third‐order correction uniformly improves the results. Dramatic enhancements are especially observed for the more difficult atomization energies, some of the stretched geometries, and reaction and ionization energies involving transition metal compounds where the method seems to be competitive or even superior to the widely used density functional approaches. Further tests performed for other complex systems (biradicals, C20 isomers, transition states) demonstrate that the SCS–MP3 model yields often results of QCISD(T) accuracy. The uniformity with which the new approach improves for very different correlation problems indicates significant robustness, and suggests it as a valuable quantum chemical method of general use. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1529–1537, 2003

Bibliography

Grimme, S. (2003). Improved thirdâorder MÃ¸llerâPlesset perturbation theory. Journal of Computational Chemistry, 24(13), 1529â1537. Portico.

Authors 1

Stefan Grimme (first)

References 47 Referenced 118

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10.1021/jp953749i
10.1002/cphc.200390006
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{'volume-title': 'Density‐Functional Theory of Atoms and Molecules', 'year': '1989', 'author': 'Parr R. G.', 'key': 'e_1_2_7_6_2'} / Density‐Functional Theory of Atoms and Molecules by Parr R. G. (1989)
{'volume-title': "A Chemist's Guide to Density Functional Theory", 'year': '2000', 'author': 'Koch W.', 'key': 'e_1_2_7_7_2'} / A Chemist's Guide to Density Functional Theory by Koch W. (2000)
10.1103/PhysRev.46.618
{'key': 'e_1_2_7_9_2', 'first-page': '1706', 'volume-title': 'Enceclopedia of Computational Chemistry', 'author': 'Cremer D.', 'year': '1998'} / Enceclopedia of Computational Chemistry by Cremer D. (1998)
{'volume-title': 'Essentials of Computational Chemistry', 'year': '2002', 'author': 'Cramer C. J.', 'key': 'e_1_2_7_10_2'} / Essentials of Computational Chemistry by Cramer C. J. (2002)
10.1063/1.1569242
{'key': 'e_1_2_7_12_2', 'first-page': '3073', 'volume-title': 'Encyclopedia of Computational Chemistry', 'author': 'Frenking G.', 'year': '1998'} / Encyclopedia of Computational Chemistry by Frenking G. (1998)
10.1063/1.430878
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10.1007/BF00698753 / Theor Chim Acta by Knowles P. J. (1985)
10.1063/1.455107
Using reasonable integral neglect thresholds our integral‐direct RI‐MP3 algorithm shows an improvedNscaling behavior with system size even with nontrivial (TZVP) AO basis sets.
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10.1016/S0009-2614(89)87395-6
{'volume-title': 'RICC: A coupled‐cluster program using the RI approximation', 'year': '2002', 'author': 'Grimme S.', 'key': 'e_1_2_7_27_2'} / RICC: A coupled‐cluster program using the RI approximation by Grimme S. (2002)
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Dates

Type	When
Created	22 years ago (Aug. 22, 2003, 9:38 a.m.)
Deposited	1 year, 11 months ago (Sept. 28, 2023, 2:53 p.m.)
Indexed	4 months ago (May 3, 2025, 5:43 p.m.)
Issued	22 years, 1 month ago (July 30, 2003)
Published	22 years, 1 month ago (July 30, 2003)
Published Online	22 years, 1 month ago (July 30, 2003)
Published Print	21 years, 11 months ago (Oct. 1, 2003)

Funders 1

Deutsche Forschungsgemeinschaft 10.13039/501100001659
Region: Europe
gov (National government)
Labels3
1. German Research Association
2. German Research Foundation
3. DFG

BibTeX

@article{Grimme_2003, title={Improved third‐order Møller–Plesset perturbation theory}, volume={24}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.10320}, DOI={10.1002/jcc.10320}, number={13}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Grimme, Stefan}, year={2003}, month=jul, pages={1529–1537} }

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