Triplet instability in doublet systems

Péter G. Szalay, Juana Vázquez, Chris Simmons, John F. Stanton

Research output: Contribution to journalReview article

30 Citations (Scopus)

Abstract

The triplet instability of closed-shell molecules was analyzed. From the point of view of orbital stability and occupation numbers of the charge density matrix, the problem which gives rise to pronounced spin contamination was analyzed. The onset, rather than the magnitude of the spin contamination was studied in detail for diatomics. It was shown that calculations of equilibrium molecular properties using coupled-cluster methods based on unrestricted Hartree-Fock reference should be monitored carefully for any molecule containing a multiple bond, especially when the bonded pair of atoms appear in different rows of the periodic table.

Original languageEnglish
Pages (from-to)7624-7631
Number of pages8
JournalJournal of Chemical Physics
Volume121
Issue number16
DOIs
Publication statusPublished - Oct 22 2004

    Fingerprint

ASJC Scopus subject areas

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

Cite this

Szalay, P. G., Vázquez, J., Simmons, C., & Stanton, J. F. (2004). Triplet instability in doublet systems. Journal of Chemical Physics, 121(16), 7624-7631. https://doi.org/10.1063/1.1795153