Andreas Irmler (Technical University of Vienna)
Insights into basis-set convergence from diagrammatic decompositio
2018/5/28 (Tue) 15:30 - 16:30 S514
We investigate the basis-set convergence of coupled cluster singles and doubles correlation energies. An analysis of different diagrammatic contributions shows that the second-order term, together with the particle-particle ladder term play a significant role for the energy convergence. Our findings are used to formulate an efficient basis-set extrapolation scheme that is applied to atoms, molecules, and solid-state systems.