Ionization potentials of CH 2 : A comparison of the multiconfigurational spin tensor electron propagator method with benchmark full configuration interaction and large scale multireference configuration interaction calculations Academic Article uri icon

abstract

  • Using the same basis sets and geometries as were previously used in "benchmark" full configuration interaction (FCI) calculations we compare the multiconfigurational spin tensor electron propagator method (MCSTEP) with FCI for the vertical ionization potentials (IPs) in CH2below 19.0 eV. Our results show that MCSTEP using a full valence complete active space MCSCF initial state accurately obtains the lowest several principal vertical ionization potentials. We also determine vertical and adiabatic IPs in CH2with MCSTEP using larger bases and compare to accurate large scale multireference singles and doubles CI with quadruple excitations estimated via a Davidson correction. © 1994 American Institute of Physics.

author list (cited authors)

  • Nichols, J. A., Heryadi, D., Yeager, D. L., & Golab, J. T.

citation count

  • 23

publication date

  • February 1994