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

 

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Opened Access Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
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Author: Chang, Cristian
Calzado, C.J.
Ben Amor, Nadia
Sánchez Marín, José
Maynau, Daniel
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2012
Published in: Journal of Chemical Physics, 137 (10), 1-12.
Document type: Article
Abstract: 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
Cite: Chang, C., Calzado, C.J., Ben Amor, N., Sánchez Marín, J. y Maynau, D. (2012). Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones. Journal of Chemical Physics, 137 (10), 1-12.
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URI: http://hdl.handle.net/11441/48344

DOI: 10.1063/1.4747535

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