W. Kuchle et al., ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR THE ACTINIDES - PARAMETER SETS AND TEST CALCULATIONS FOR THORIUM AND THORIUM MONOXIDE, The Journal of chemical physics, 100(10), 1994, pp. 7535-7542
We present nonrelativistic and quasirelativistic energy-adjusted pseud
opotentials, the latter augmented by spin-orbit operators, as well as
optimized (12s11p10d8f)/[8s7p6d4f]-Gaussian-type orbitals (GTO) valenc
e basis sets for the actinide elements actinium through lawrencium. At
omic excitation and ionization energies obtained by the use of these p
seudopotentials and basis sets in self-consistent field (SCF) calculat
ions differ by less than 0.2 eV from corresponding, finite-difference
all-electron results. Large-scale multiconfiguration self-consistent f
ield (MCSCF), multireference configuration Interaction (MRCI), and mul
tireference averaged coupled-pair functional (MRACPF) calculations for
-thorium and thorium monoxide yield results in satisfactory agreement
with available experimental data. Preliminary results from spinorbit c
onfiguration interaction,calculations for the low-lying electronic-sta
tes of thorium monoxide are also reported.