title: Computation of dipole, quadrupole, and octupole surfaces from the variational two-electron reduced density matrix method.
abstract: Recent advances in the direct determination of the two-electron reduced density matrix (2-RDM) by imposing known N-representability conditions have mostly focused on the accuracy of molecular potential energy surfaces where multireference effects are significant. While the norm of the 2-RDM's deviation from full configuration interaction has been computed, few properties have been carefully investigated as a function of molecular geometry. Here the dipole, quadrupole, and octupole moments are computed for a range of molecular geometries. The addition of Erdahl's T2 condition [Int. J. Quantum Chem. 13, 697 (1978)] to the D, Q, and G conditions produces dipole and multipole moments that agree with full configuration interaction in a double-zeta basis set at all internuclear distances.
authors.affiliation: Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Gergely
authors.initials: G
authors.lastname: Gidofalvi
authors.forename: David A
authors.initials: DA
authors.lastname: Mazziotti