On the suitability of strictly localized orbitals for hybrid QM/MM calculations

On the suitability of strictly localized orbitals for hybrid QM/MM calculations

In the QM/MM method we have developed (LSCF/MM), the QM and the MM parts are held together by means of strictly localized bonding orbitals (SLBOs). Generally these SLBOs are derived from localized bond orbitals (LBOs) that undergo tails deletion, resulting in a nonpredictable change of their propert...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 27(2006), 4 vom: 15. März, Seite 515-23
1. Verfasser: Fornili, Arianna (VerfasserIn)
Weitere Verfasser: Moreau, Yohann, Sironi, Maurizio, Assfeld, Xavier
Format: Aufsatz
Sprache:English
Veröffentlicht: 2006
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
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