Chapter 6 Explicitly Correlated Coupled-Cluster Methods

Toru Shiozaki*, Edward F. Valeev, So Hirata

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

30 Scopus citations

Abstract

Establishing a hierarchy of rapidly converging, systematic approximations of exact electronic wave functions for general polyatomic molecules is the holy grail of electronic structure theory. Explicitly correlated coupled-cluster (CC-R12) methods, which have recently been developed by us up to a high rank and are reviewed in this chapter, form such a hierarchy; the CC-R12 energies converge most rapidly toward the exact solutions of the Schrödinger equations of stable molecules with respect to both the cluster excitation rank and the one-electron basis-set size. The R12 methods in this review are meant to encompass the so-called F12 methods, the term often invoked to distinguish the methods with nonlinear correlation functions (F12) from the linear one (R12).

Original languageEnglish (US)
Title of host publicationAnnual Reports in Computational Chemistry
EditorsRalph Wheeler
Pages131-148
Number of pages18
DOIs
StatePublished - 2009

Publication series

NameAnnual Reports in Computational Chemistry
Volume5
ISSN (Print)1574-1400

Keywords

  • coupled-cluster methods
  • explicit-r correlation
  • higher-order excitations

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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