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Hybrid correlation models based on active-space partitioning: Seeking accurate O(N ⁵) ab initio methods for bond breaking
(Georgia Institute of Technology, 2006-08)
Møller-Plesset second-order (MP2) perturbation theory remains the least expensive standard ab initio method that includes electron correlation, scaling as O(N ⁵) with the number of molecular orbitals N. Unfortunately, when ...
Hybrid correlation models based on active-space partitioning: Correcting second-order Møller-Plesset perturbation theory for bond-breaking reactions
(Georgia Institute of Technology, 2005-06)
Møller–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 ...