Computing the Position-Spread tensor in the CAS-SCF formalism

Muammar El Khatib (1) , Thierry Leininger (1) , Gian L. Bendazzoli (2) , Stefano Evangelisti (1)

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

The Total Position Spread (TPS) tensor is a key quantity that describes the mobility of the electrons in a molecular system. The computation of the TPS tensor has been implemented for CAS-SCF wavefunctions in the MOLPRO code. This permits the calculation of this quantity for fairly large systems and wavefunctions having a strong multi-reference character. In order to illustrate the possibilities of the method, we applied the formalism to a mixed-valence Spiro-type system.

Muammar El Khatib, Thierry Leininger, Gian L. Bendazzoli, Stefano Evangelisti. Computing the Position-Spread tensor in the CAS-SCF formalism. Chemical Physics Letters, 2014, 591, pp.58-63. ⟨10.1016/j.cplett.2013.10.080⟩. ⟨hal-00914823⟩