A modified electronic Hamiltonian that allows the calculations of high-spin eigenfunctions in the S_z=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 Li_4 Cluster.
G.L. Bendazzoli, B. Deguilhem, S. Evangelisti, F.X. Gadea, T. Leininger, A. Monari (2008). On the calculation of High-Spin states in the Full Configuration Interaction formalism. CHEMICAL PHYSICS, 348, 83-88 [10.1016/j.chemphys.2008.02.024].
On the calculation of High-Spin states in the Full Configuration Interaction formalism
BENDAZZOLI, GIAN LUIGI;MONARI, ANTONIO
2008
Abstract
A modified electronic Hamiltonian that allows the calculations of high-spin eigenfunctions in the S_z=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 Li_4 Cluster.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
