Explicitly correlated multireference configuration interaction: MRCI-F12

Toru Shiozaki, Gerald Knizia, Hans Joachim Werner

Research output: Contribution to journalArticle

157 Citations (Scopus)

Abstract

An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron-electron distance (MRCI-F12). This MRCI-F12 method has the same applicability as the MRCI method, while having much improved basis-set convergence with little extra computational cost. The F12b approximation is used to arrive at a computationally efficient implementation. The MRCI-F12 method is applied to the singlet-triplet separation of methylene, the dissociation energy of ozone, properties of diatomic molecules, and the reaction barrier and exothermicity of the F + H 2 reaction. These examples demonstrate that already with basis sets of moderate size the method provides near complete basis set MRCI accuracy, and hence quantitative agreement with the experimental data. As a side product, we have also implemented the explicitly correlated multireference averaged coupled pair functional method (MRACPF-F12).

Original languageEnglish (US)
Article number034113
JournalJournal of Chemical Physics
Volume134
Issue number3
DOIs
StatePublished - Jan 21 2011

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configuration interaction
Electrons
Ozone
Wave functions
diatomic molecules
methylene
ozone
electrons
wave functions
dissociation
costs
Molecules
products
approximation
Costs
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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Explicitly correlated multireference configuration interaction : MRCI-F12. / Shiozaki, Toru; Knizia, Gerald; Werner, Hans Joachim.

In: Journal of Chemical Physics, Vol. 134, No. 3, 034113, 21.01.2011.

Research output: Contribution to journalArticle

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