C

C

CHANG , Cristian

Last name: CHANG

First name: Cristian

October 28, 2016 (v1)

Publication

Metadata-only

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

Chang, Cristian Jiménez Calzado, Carmen Ben Amor, Nadia

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...

Uploaded on: December 4, 2022