Embedding Methods based on Extremely Localized Molecular Orbitals
Exploiting the recently constructed ELMO libraries, we have proposed the fully quantum mechanical embedding method QM/ELMO (quantum mechanics / extremely localized molecular orbital). This is a multi-scale strategy in which the chemically active region of the system under exam is treated at fully quantum mechanical level, while the rest is described through frozen extremely localized molecular orbitals transferred from the ELMO databanks or tailor-made model molecules.
Initially developed within the framework of the Hartree-Fock formalism, the strategy has been afterwards extended to post Hartree-Fock techniques. In all the cases, the test QM/ELMO approach is able to reproduce the results of the corresponding fully quantum mechanical computations within chemical accuracy, but with a significantly reduced computational cost, especially when correlated techniques are used to describe the QM subsystem. Further improvements and extension of the technique are underway. For example, we are currently extending the approach to excited states and we are also coupling it to molecular mechanics to give rise to the three-layer technique QM/ELMO/MM. |
Representative publications
- G. Macetti, A. Genoni*
The Journal of Physical Chemistry A 123, 9420-9428 (2019)
- G. Macetti, E. K. Wieduwilt, X. Assfeld, A. Genoni*
Journal of Chemical Theory and Computation, 16, 3578-3596 (2020)
- G. Macetti, A. Genoni*
Theory and Equation-of-Motion Coupled Cluster
Journal of Chemical Theory and Computation 16, 7490-7506 (2020)
- G. Macetti, E. K. Wieduwilt, A. Genoni*
The Journal of Physical Chemistry A 125, 2709-2726 (2021)
(Feature Article)
- G. Macetti, A. Genoni*
Journal of Chemical Theory and Computation 17, 4169-4182 (2021)
- G. Macetti, A. Genoni*
The Journal of Physical Chemistry A 125, 6013-6027 (2021)