Eclectic Electron-Correlation Methods

So Hirata, Toru Shiozaki, Edward F. Valeev, Marcel Nooijen

Research output: Chapter in Book/Report/Conference proceedingChapter


An eclectic combination of cluster, perturbation, and linear expansions often provides the most compact mathematical descriptions of molecular electronic wave functions. A general theory is introduced to define a hierarchy of systematic electron-correlation approximations that use two or three of these expansion types. It encompasses coupled-cluster and equation-of-motion coupled-cluster methods and generates various perturbation corrections thereto, which, in some instances, reduce to the standard many-body perturbation methods. Some of these methods are also equipped with the ability to use basis functions of interelectronic distances via the so-called R12 and F12 schemes. Two computer algebraic techniques are devised to dramatically expedite implementation, verification, and validation of these complex electron-correlation methods. Numerical assessments support the unmatched utility of the proposed approximations for a range of molecular problems.

Original languageEnglish (US)
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
Number of pages27
StatePublished - 2010
Externally publishedYes

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483


  • Automated derivation and implementation
  • Coupled cluster
  • Equation-of-motion coupled cluster
  • Explicitly correlated
  • Perturbation corrections

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)
  • Computer Science Applications


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