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]
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.