Atom-centred density matrix propagation

Rega et al. [104] have proposed the QM/MM approach ADMP/ONIOM which implements the atom-centred density matrix propagation within the QM/MM ONIOM scheme of Maseras and Morokuma [105]. The ONIOM approach consists of separating the system in parts described at different levels of theory, for example a model part treated at Hartree-Fock or DFT level (QM), embedded in surroundings that will be treated at a molecular mechanics level (MM). The real system is composed of the model system and of the surrounding system, and the ONIOM energy is ... 

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