Deceptive Convergence in Moller-plesset Perturbation Energies

How Well Can Rmp4 Theory Treat Homolytic Fragmentations?

The observation that fourth-order restricted Moller-Plesset perturbation theory (RMP4) gives a satisfactory description of the He:+ potential curve up to the transition structure for dissociation has led to a general examination of the applicability of RMP4 theory to the study of homolytic fragmentation in dications. It appears that, in many cases, RMP4 energies do indeed provide a useful estim...

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

Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.

The resolution-of-the-identity (RI) approximation has placed the onus of the cost of a second-order Moller-Plesset (MP2) calculation on the underlying self-consistent field (SCF) calculation for many moderately sized molecules. A dual-basis approach to the SCF calculation, based on previous methods demonstrated for density functional theory, is combined with RI-MP2 calculations, and small basis...

Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

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Competitive hydrogen bonding in aspirin-aspirin and aspirin-leucine interactions

Aspirin-aspirin and aspirin-leucine interactions are studied by the density functional theory (DFT) and high level ab initio calculations with second order Moller-Plesset perturbation theory (MP2). The rotational isomers of aspirin are identified by their relative stability both in gaseous phase and in water using the polarizable continuum method (PCM). Local minima of aspirin monomers in water...