Published in

Elsevier, Chemical Physics, 1-3(348), p. 83-88

DOI: 10.1016/j.chemphys.2008.02.024

Links

Tools

Export citation

Search in Google Scholar

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

Journal article published in 2008 by Gian Luigi Bendazzoli, Benjamin Deguilhem, Stefano Evangelisti, Florent Xavier Gadea, Thierry Leininger, Antonio Monari ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

Full text: Unavailable

Green circle
Preprint: archiving allowed
Upload
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Policy details
Data provided by SHERPA/RoMEO

Abstract

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.