Assessment of the accuracy of shape-consistent relativistic effective core potentials using multireference spin-orbit configuration interaction singles and doubles calculations of the ground and low-lying excited states of U(4+) and U(5+).
Multireference spin-orbit configuration interaction calculations were used to determine the accuracy of 60-, 68-, and 78-electron shape-consistent relativistic effective core potentials (RECPs) for uranium V and VI ground and low-lying excited states. Both 5f(n) and (5f6d)(n), (n = 1, 2) reference spaces were investigated using correlation-consistent double-zeta quality basis sets. Accuracy was assessed against gas-phase experimental spectra. The 68-electron RECP calculations yielded low relative and rms errors and predicted the empirical ordering of states most consistently.
Beck
Eric V
EV
Lawrence Livermore National Laboratory, 7000 East Avenue, L-159, Livermore, California 94551, USA.
Brozell
Scott R
SR
Blaudeau
Jean-Philippe
JP
Burggraf
Larry W
LW
Pitzer
Russell M
RM