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Self-Consistent Strictly Localized Orbitals

Loos, Pierre-Francois; Assfeld, Xavier


Among all the Quantum Mechanics/Molecular Mechanics (QM/MM) methods available to describe large molecular systems, the Local Self-Consistent Field/MM (LSCF/MM) one uses frozen doubly occupied Strictly Localized Bonding Orbital (SLBO) to connect the QM fragment to the one treated at the MM level. This approach is correct as long as the QM part is large enough to minimize the artifacts that could arise because of the fixed SLBO. If one wants to decrease the size of the QM subsystem, one clearly...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct6003214


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