The multiconfigurational particle–particle propagator method for directly determining vertical double ionization potentials and double electron affinities Academic Article uri icon

abstract

  • We present and develop the multiconfigurational particle-particle propagator (MCP2P) method for directly determining vertical double ionization potentials (DIPs) and double electron affinities. The MCP2P method gives highly accurate DIPs. In the first calculations with this method (obtained using a moderate-sized MCP2P complete active space) the average absolute deviation from Δfull configuration interaction within the same basis set for the DIPs to the lowest (in energy) five 1,3S Be2+ states is 0.04 eV. © 1991 American Institute of Physics.

author list (cited authors)

  • Graham, R. L., & Yeager, D. L.

citation count

  • 13

publication date

  • February 1991