INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Unrestricted Treatment For The Direct Variational Determination Of The Two-Electron Reduced Density Matrix For Doubly Occupied-Configuration-Interaction Wave Functions
Autor/es:
A. TORRE; O.B. OÑA; L. LAIN; E. RIOS; D.R. ALCOBA; G.E. MASSACCESI
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Lugar: New York; Año: 2019 vol. 150 p. 164106 - 164116
ISSN:
0021-9606
Resumen:
This work extends to the unrestricted orbital approach the procedure described in our previous report [Alcoba et al., J. Chem. Phys. 148, 024105 (2018)] for determining variationally the two-electron reduced density matrix arising from doubly occupied-configuration-interaction wave functions by imposing two- and three-index N-representability conditions. An analysis of the numerical results obtained in selected systems, from both restricted and unrestricted treatments, allows one to assess the performance of these methodologies as well as to show the influence of the P, Q, G, T1, and T2 positivity conditions. We highlight the satisfactory results obtained within the unrestricted scheme.
