Spin-adaptation and redundancy in state-specific multireference perturbation theory

Péter Jeszenszki, P. Surján, A. Szabados

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Spin-adaptation of virtual functions in state-specific multireference perturbation theory is examined. Redundancy occurring among virtual functions generated by unitary group based excitation operators on a model-space function is handled by canonical orthogonalization. The treatment is found to remove non-physical kinks observed earlier on potential energy surfaces. Sensitivity analysis of the new approach confirms the elimination of the drastic increase in singular values of sensitivity matrices, reported earlier.

Original languageEnglish
Article number124110
JournalThe Journal of Chemical Physics
Volume138
Issue number12
DOIs
Publication statusPublished - Mar 28 2013

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Space Simulation
redundancy
Redundancy
perturbation theory
function space
sensitivity analysis
elimination
Potential energy surfaces
potential energy
operators
Sensitivity analysis
Mathematical operators
sensitivity
matrices
excitation

ASJC Scopus subject areas

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

Cite this

Spin-adaptation and redundancy in state-specific multireference perturbation theory. / Jeszenszki, Péter; Surján, P.; Szabados, A.

In: The Journal of Chemical Physics, Vol. 138, No. 12, 124110, 28.03.2013.

Research output: Contribution to journalArticle

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