A means of performing configuration interaction calculations by randomly generating expansion vectors has recently been proposed and referred to as Monte Carlo configuration interaction (MCCI). To check the ability of the approach to accurately describe molecular dissociation, a comparison with benchmark full configuration interaction (FCI) calculations is presented. The results of the comparison indicate that the MCCI approach can consistently treat correlation effects in molecular dissociation studies.
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry