An error and efficiency analysis of approximations to Møller-Plesset perturbation theory

Michael S. Marshall; John S. Sears; Lori A. Burns; Jean Luc Brédas; C. David Sherrill

doi:10.1021/ct100468f

An error and efficiency analysis of approximations to Møller-Plesset perturbation theory

Michael S. Marshall, John S. Sears, Lori A. Burns, Jean Luc Brédas, C. David Sherrill

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

We present a systematic study of the synergistic effects of popular approximations to Møller-Plesset perturbation theory through the second order (MP2). This work applies the density-fitting (DF) approximation for two-electron integrals, the dual-basis (DB) approximation for the Hartree-Fock reference, and the use of "heavy augmented" Dunning basis sets for basis set reduction, as well as combinations of these, to the S22 benchmark set of weakly bound dimers. For each approach, we report an error analysis as well as relative speedups for the 22 interaction energies in the set. Compared to the MP2/aug-cc-pVTZ level of theory, the DB-DFMP2/ heavy-aug-cc-pVTZ approach achieves an average speedup of 18 with a root-mean-square error of only 0.076 kcal mol^-1 (2%).

Original language	English (US)
Pages (from-to)	3681-3687
Number of pages	7
Journal	JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume	6
Issue number	12
DOIs	https://doi.org/10.1021/ct100468f
State	Published - Dec 14 2010
Externally published	Yes

ASJC Scopus subject areas

Computer Science Applications
Physical and Theoretical Chemistry

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abstract = "We present a systematic study of the synergistic effects of popular approximations to M{\o}ller-Plesset perturbation theory through the second order (MP2). This work applies the density-fitting (DF) approximation for two-electron integrals, the dual-basis (DB) approximation for the Hartree-Fock reference, and the use of {"}heavy augmented{"} Dunning basis sets for basis set reduction, as well as combinations of these, to the S22 benchmark set of weakly bound dimers. For each approach, we report an error analysis as well as relative speedups for the 22 interaction energies in the set. Compared to the MP2/aug-cc-pVTZ level of theory, the DB-DFMP2/ heavy-aug-cc-pVTZ approach achieves an average speedup of 18 with a root-mean-square error of only 0.076 kcal mol-1 (2%).",

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T1 - An error and efficiency analysis of approximations to Møller-Plesset perturbation theory

AU - Marshall, Michael S.

AU - Sears, John S.

AU - Burns, Lori A.

AU - Brédas, Jean Luc

AU - Sherrill, C. David

PY - 2010/12/14

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AB - We present a systematic study of the synergistic effects of popular approximations to Møller-Plesset perturbation theory through the second order (MP2). This work applies the density-fitting (DF) approximation for two-electron integrals, the dual-basis (DB) approximation for the Hartree-Fock reference, and the use of "heavy augmented" Dunning basis sets for basis set reduction, as well as combinations of these, to the S22 benchmark set of weakly bound dimers. For each approach, we report an error analysis as well as relative speedups for the 22 interaction energies in the set. Compared to the MP2/aug-cc-pVTZ level of theory, the DB-DFMP2/ heavy-aug-cc-pVTZ approach achieves an average speedup of 18 with a root-mean-square error of only 0.076 kcal mol-1 (2%).

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An error and efficiency analysis of approximations to Møller-Plesset perturbation theory

Abstract

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