Exploiting explicitly correlated electronic structure methods for accurate molecular calculations involving heavy main group elements

Recent advances in explicitly correlated electronic structure methods, namely MP2-F12 and CCSD(T)-F12, have demonstrated significant improvements in accuracy and efficiency due to the much improved convergence with respect to the one-particle basis set. Recent work in our group involving the heavy post-d main group elements will be presented, including new F12-optimized Gaussian basis sets and benchmark molecular calculations.