A Green’s function and configuration interaction investigation on the doubly ionized states of H2O

Publisher Website
Google Scholar
Abstract
A recently developed Green’s function method for the calculation of molecular doubly ionized states is presented. Calculations of the dicationic states of water have been carried out, employing a number of different basis sets. For comparison, several configuration interaction calculations including multireference treatments have also been performed, complementing those available in the literature. The Green’s function approach is very efficient computationally and size‐consistent, therefore it appears very promising in view of its applicability to larger molecular systems.