The method of separated molecular orbitals (SMOs) combined with the localized many-body perturbation theory (LMBPT) has already proved useful for partitioning the energy at several levels of correlation in various weakly interacting systems. The energy decomposition into different contributions according to the interacting units is discussed for a zeolite model system in the present paper. The effect of basis set superposition is also considered, using the SMO-LMBPT scheme.
- Electron correlation
- Weak molecular interaction
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry