Breaking the curse of the non-dynamical correlation problem: The spin - Flip method

Anna I. Krylov, Lyudmila V. Slipchenko, Sergey V. Levchenko

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

10 Citations (Scopus)

Abstract

The spin-flip approach to multi-reference situations (e.g., bond-breaking and diradicals) is described. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., a → β, excitations from a triplet (M5=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an Equation-of-Motion model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons.

Original languageEnglish
Title of host publicationElectron Correlation Methodology
PublisherAmerican Chemical Society
Pages89-102
Number of pages14
ISBN (Print)084123843X, 9780841238435
DOIs
Publication statusPublished - 2007
Externally publishedYes

Publication series

NameACS Symposium Series
Volume958
ISSN (Print)0097-6156

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