Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states

The Journal of Chemical Physics
Nadia Ben AmorAntonio Monari

Abstract

The present paper presents a revised version of a size-consistency correction to the multireference configuration interaction techniques previously proposed by Szalay et al. [J. Phys. Chem. 100, 6288 (1996)]. The method assumes a complete active space reference space and separates the nonreference determinants in several classes according to their number of inactive holes and particles. The correction is formulated as a dressing of the diagonal energies of these determinants, which depends on their class, as originally proposed by Ruttink et al. [J. Chem. Phys. 94, 7212 (1991)]. The exclusion principle violating corrections are evaluated through a simple counting of the various excitation processes which remain possible on each class. The efficiency of the method has been tested on a series of multireference problems for which full configuration interaction results are available (OH(2) bond breaking, Be insertion in H(2), excited states of CH(2)). The dressing of a given state not only provides excellent results for this state but also provides accurate excited roots. The efficiency of state-specific dressings is dramatic. The adaptation of this proposal to difference-dedicated configuration interactions can be extremely fruitf...Continue Reading

References

Jul 23, 2004·The Journal of Chemical Physics·Sudip ChattopadhyayUttam Sinha Mahapatra
Feb 14, 2006·The Journal of Chemical Physics·Celestino AngeliRenzo Cimiraglia
Oct 25, 2006·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer
Jul 21, 2007·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer

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Citations

Sep 17, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Leticia GonzálezLuis Serrano-Andrés
Jul 24, 2010·Journal of Computational Chemistry·Carmen J CalzadoS Evangelisti
Feb 14, 2012·Journal of Chemical Theory and Computation·Zhen Lu, Spiridoula Matsika

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