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 do not modify the description of the remaining of the QM subsystem from both an energetic and/or geometric point of view.

Frozen core orbitals as an alternative to specific frontier bond potential in hybrid quantum mechanics/molecular mechanics methods / A. Fornili, P. F. Loos, M. Sironi, X. Assfeld. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 427:1/3(2006), pp. 236-240.

Frozen core orbitals as an alternative to specific frontier bond potential in hybrid quantum mechanics/molecular mechanics methods

A. Fornili
Primo
;
M. Sironi
Penultimo
;
2006

Abstract

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 do not modify the description of the remaining of the QM subsystem from both an energetic and/or geometric point of view.
Settore CHIM/02 - Chimica Fisica
2006
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/67153
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