# Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior.

@article{Verstichel2010SubsystemCI, title={Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior.}, author={Brecht Verstichel and Helen C van Aggelen and Dimitri Van Neck and Paul W. Ayers and Patrick Bultinck}, journal={The Journal of chemical physics}, year={2010}, volume={132 11}, pages={ 114113 } }

- Published in The Journal of chemical physics 2010
DOI:10.1063/1.3354911

A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level of the usual two-index (P,Q,G) or even three-index (T(1),T(2)) conditions [H. Van Aggelen et al., Phys. Chem. Chem. Phys. 11, 5558 (2009)]. Heteronuclear molecules tend to dissociate into fractionally charged atoms. In this paper we introduce a general class of N-representability conditions, called… CONTINUE READING

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