Now showing items 1-4 of 4
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 ...
Simulations of the emission spectra of fac-tris(2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman-Kluk semiclassical initial value representation method
(Georgia Institute of Technology, 2008-12-07)
The phosphorescent emission spectra of fac-tris(2-phenylpyridine) iridium [fac-Ir(ppy)₃] due to the lowest triplet T1 and T2 states are simulated using the harmonic oscillator approximation for the S0, T₁, and T₂potential ...
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 ...