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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2017

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

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hal-02139068 , version 1 (24-05-2019)

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Stephan Mohr, Michel Masella, Laura Ratcliff, Luigi Genovese. Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis. Journal of Chemical Theory and Computation, 2017, 13 (9), pp.4079-4088. ⟨10.1021/acs.jctc.7b00291⟩. ⟨hal-02139068⟩
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