The multireference configuration interaction (MRCI) method used to predict bond dissociation energies in large molecules was described. An 'a priori' size-extensive modification of local MRCI known as the averaged coupled pair functional (ACPF) method was also implemented. The size extensivity of local ACPF on noninteracting He atoms and series of hydrocarbons was also tested. Basis set, core correlation effects and bond breaking in organic molecules were explored using the local MR-ACPF method.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry