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- W3100779576 abstract "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 (T1, T2) 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 subsystem constraints, and show that they cure the dissociation problem at little additional computational cost. As a numerical example the singlet potential energy surface of BeB+ is studied. The extension to polyatomic molecules, where more subsystem choices can be identified, is also discussed." @default.
- W3100779576 created "2020-11-23" @default.
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- W3100779576 date "2010-03-21" @default.
- W3100779576 modified "2023-09-25" @default.
- W3100779576 title "Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior" @default.
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- W3100779576 doi "https://doi.org/10.1063/1.3354911" @default.
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