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Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods

Fornili, Arianna; Loos, Pierre-Francois; Sironi, Maurizio; Assfeld, Xavier


The use of Frozen Core Orbitals (FCOs) at the frontier atom is proposed as an alternative to the specific frontier bond potential in the Local-SCF/MM method. The calculations illustrate that frontier bond length is correctly recovered without adding any specific force-field potential. It is shown that the same accuracy is reached for calculations using FCOs arising either from an atomic (ROHF) or from a molecular calculation using Extremely Localized Molecular Orbitals (ELMOs). In addition FCOs...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: Chemical Physics Letters
DOI: 10.1016/j.cplett.2006.06.095


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