Now showing items 1-5 of 5
Basis set consistent revision of the S22 test set of noncovalent interaction energies
(Georgia Institute of Technology, 2010-03)
The S22 test set of interaction energies for small model complexes [ Phys. Chem. Chem. Phys. 8, 1985 (2006) ] has been very valuable for benchmarking new and existing methods for noncovalent interactions. However, the basis ...
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 ...
Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy
(Georgia Institute of Technology, 2008-03-28)
There has been much interest in cost-free improvements to second-order Moller-Plesset perturbation theory (MP2) via scaling the same- and opposite-spin components of the correlation energy (spin-component scaled MP2). By ...