In the course of the 3 years we have conducted calculations on molecular structures containing actinides, lanthanides, and other heavy elements. Our calculations were done at the relativistically-correct, all-electron, 4-component calculations (DHF, MP2, and CCSD(T)), using density functional theory (DFT) with relativistic effective core potentials (RECPs), and various other methodologies. We studied the ground- and excited state structures, energetics, vibrational frequencies, and NMR, excitation and ionization spectra. In addition a considerable amount of codes and methodologies have been developed during the GC3 period, enabling us to do the extensive research described in this final report, and providing researchers worldwide with new computational chemistry tools. In this section we will give a brief overview of our activities and accomplishments, grouped by each research institution. A more extensive overview can be found in the appendices containing the full yearly reports.
Revised: April 7, 2011 |
Published: August 2, 2002