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Article Dans Une Revue Journal of Chemical Physics Année : 2012

Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones

Cristian Chang
  • Fonction : Auteur
Carmen J. Calzado
  • Fonction : Auteur
Nadia Ben Amor
Jose Sánchez-Marín
  • Fonction : Auteur
Daniel Maynau
  • Fonction : Auteur

Résumé

A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerations, but on the nature, σ or π, of the localised orbitals, which puts in evidence the generality of the approach.

Dates et versions

hal-00870783 , version 1 (08-10-2013)

Identifiants

Citer

Cristian Chang, Carmen J. Calzado, Nadia Ben Amor, Jose Sánchez-Marín, Daniel Maynau. Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones. Journal of Chemical Physics, 2012, 137 (10), pp.104102/1-104102/12. ⟨10.1063/1.4747535⟩. ⟨hal-00870783⟩
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