Using the charge stabilization technique in the double ionization potential equation-of-motion calculations with dianion references
The charge stabilization method is applied to double ionization potential equation-of-motion (EOM-DIP) calculations to stabilize unstable dianion reference functions. The auto-ionizing character of the dianionic reference states spoils the numeric performance of EOM-DIP limiting applications of this method. We demonstrate that reliable EOM-DIP excitation energies can be computed using a stabilized resonance wave function instead of the lowest energy solution corresponding to the neutral + free electron(s) state of the system. The details of charge stabilization procedure are discussed and illustrated by examples. Our benchmark calculations of the singlet-triplet energy gaps in several diradicals show a remarkable improvement of the EOM-DIP accuracy in problematic cases. Related Research |
Funding is provided by:
 National Science Foundation |  U.S. Department of Energy |  U.S. Army Research Laboratory |  USC Dornsife College of Letters, Arts, and Sciences |
Contact info
SSC-409, University of Southern California
Los Angeles, CA 90089-0482
Phone: 213-740-4929 (Prof. Krylov), 213-740-0893 (Lab)
Webmaster:
Beautiful shell pictures by The Space Shell Art Gallery