Second-order Moller-Plesset perturbation (MP2) theory at finite temperature: relation with Surjan's density matrix MP2 and its application to linear-scaling divide-and-conquer method
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Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactions.
Moller-Plesset second-order (MP2) perturbation theory breaks down at molecular geometries which are far away from equilibrium. We decompose the MP2 energy into contributions from different orbital subspaces and show that the divergent behavior of the MP2 energy comes from the excitations located within a small (or sometimes even the minimal) active space. The divergent behavior of the MP2 energ...
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تاریخ انتشار 2017