On the calculation of high-spin states in the full configuration-interaction formalism

Gian Luigi Bendazzoli (1) , Benjamin Deguilhem (2) , Stefano Evangelisti (2) , Florent X. Gadéa (2) , Thierry Leininger (2) , Antonio Monari (1)

1 Dipartimento di Chimica Fisica e Inorganica
2 GMO - Groupe THEO (LCPQ)

A modified electronic Hamiltonian that allows the calculations of high-spin eigenfunctions in the Sz=0Sz=0 manifold, is presented. In this formalism the low-spin states are shifted in energy while all the states having a multiplicity larger than a given value are kept untouched. This formalism has been applied to a test calculations of the lowest quintet state of the helium dimer and of the quintet state of the tetrahedral Li4Li4 cluster.

Gian Luigi Bendazzoli, Benjamin Deguilhem, Stefano Evangelisti, Florent X. Gadéa, Thierry Leininger, et al.. On the calculation of high-spin states in the full configuration-interaction formalism. Chemical Physics, 2008, 348 (1-3), pp.83-88. ⟨10.1016/j.chemphys.2008.02.024⟩. ⟨hal-00951100⟩