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

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

Research output: Contribution to journalArticlepeer-review

12 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 languageEnglish (US)
Pages (from-to)3681-3687
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume6
Issue number12
DOIs
StatePublished - Dec 14 2010

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'An error and efficiency analysis of approximations to Møller-Plesset perturbation theory'. Together they form a unique fingerprint.

Cite this