Now showing items 1-3 of 3
Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods
(Georgia Institute of Technology, 2003-01)
Several approximate correlation methods have been assessed for bond breaking reactions in BH, HF, and CH₄ by comparison to the full configuration interaction limit. Second-order Møller–Plesset perturbation theory, ...
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 ...