Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods
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Fornili, Arianna; Loos, Pierre-Francois; Sironi, Maurizio; Assfeld, Xavier
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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]
dc.contributor.author | Fornili, Arianna | |
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dc.contributor.author | Loos, Pierre-Francois | |
dc.contributor.author | Sironi, Maurizio | |
dc.contributor.author | Assfeld, Xavier | |
dc.date.accessioned | 2015-12-10T22:21:42Z | |
dc.identifier.issn | 0009-2614 | |
dc.identifier.uri | http://hdl.handle.net/1885/52331 | |
dc.description.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. | |
dc.publisher | Elsevier | |
dc.source | Chemical Physics Letters | |
dc.subject | Keywords: Chemical bonds; Geometry; Molecular dynamics; Molecular physics; Quantum theory; Force-field; Frontier bond; Frozen Core Orbitals (FCOs); Molecular calculation; Molecular structure | |
dc.title | Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.identifier.citationvolume | 427 | |
dc.date.issued | 2006 | |
local.identifier.absfor | 030700 - THEORETICAL AND COMPUTATIONAL CHEMISTRY | |
local.identifier.ariespublication | u4222028xPUB244 | |
local.type.status | Published Version | |
local.contributor.affiliation | Fornili, Arianna, Universita degli Studi di Milano | |
local.contributor.affiliation | Loos, Pierre-Francois, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Sironi, Maurizio, Universita degli Studi di Milano | |
local.contributor.affiliation | Assfeld, Xavier, Equipe de Chimie et de Biochimie the Oriques | |
local.description.embargo | 2037-12-31 | |
local.bibliographicCitation.startpage | 236 | |
local.bibliographicCitation.lastpage | 240 | |
local.identifier.doi | 10.1016/j.cplett.2006.06.095 | |
dc.date.updated | 2015-12-09T08:57:10Z | |
local.identifier.scopusID | 2-s2.0-33746363887 | |
Collections | ANU Research Publications |
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