Local Moller-Plesset perturbation

Nielsen, 1. M. B., and C. L. Janssen. Local Moller-Plesset perturbation theory A massively parallel algorithm. /. Chem. Theor. Comp. 3 71-79,2007. 

Werner, H.-J. Eliminating the domain error in local explicitly correlated second-order Moller-Plesset perturbation theory. J. Chem. Phys. 2008, 129, 101103. 

LMP2 Local second-order Moller-Plesset perturbation theory LJ Lennard-Jones (interparticle potential used like a chemical symbol... 

Schultz, M., Werner, H-J., Lindh, R., Manby, F. (2004). Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations. /. Chem. Phys. 121,737-750. 

S. S b0 and P. Pulay,/. Chem. Phys., 86, 914 (1987). Fourth-Order Moller-Plesset Perturbation Theory in the Local Correlation Treatment. I. Method. 

Lee MS, Maslen PE, Head-Gordon M. Closely approximating second-order Moller-Plesset perturbation theory with a local triatomics in molecules model. J Chem Phys 2000 112 3592-3601. 

Localized Moller-Plesset second-order perturbation (L-MP2) theory, algorithm of Pulay and Saebo [45] as found in Murphy et al. [46], which scales as n N, where n is the number of occupied orbitals and N the size of the basis set. 

Local correlation methods represent an importantnew class of correlated electronic structure methods that aim at computing molecular properties with the same accuracy as their conventional counterparts but at a significantly lower computational cost. We discuss the challenges of parallelizing local correlation methods in the context of local second-order Moller-Plesset perturbation theory, illustrating a parallel implementation and presenting benchmarks as well. 

Low-order scaling local correlation methods II Splitting the Coulomb operator in linear scaling local second-order Moller-Plesset perturbation theory ... 

LDA - Local Density Approximation, N-LDA - gradient corrected LDA, (U)HF - (Unrestricted) Hartree-Focl CIS(D) - Configuration Interaction including Single (and Double) excitations, MP2(3 or 4) - second (third or fourth) order Moller-Plesset perturbation theory, MBPT - Ntoy Body Perturbation Theory... 

Scaling Second-Order Moller-Plesset Perturbation Theory (MP2) Using Local and Density Fitting Approximations. 

Maroulis and Haskopoulos calculated the interaction electric dipole moment and polarizability for the C02-Rg systems, Rg = He, Ne, Ar, Kr and Xe. The potential minimum is very well defined for all these systems. In Fig. 19 is shown the potential energy surface for the C02-He interaction calculated at the MP2 level of theory. The most stable configuration corresponds to a T-shaped structure. The two local minima for the linear configuration of C02-He are also clearly visible. All interaction induced properties were extracted from finite-filed Moller-Plesset perturbation theory and coupled-cluster calculations with purpose-oriented basis sets. CCSD(T) values were calculated for the dipole moment pim of C02-He and C02-Ne the corresponding results are 0.0063 and 0.0107 eao, respectively. All post-Hartree-Fock methods yield stable values for this important property. For C02-He, = 0.0070 (SCF), 0.0063 (MP2), 0.0063 (MP4),... 

Table 1 Enzymatic reactions studied with hybrid QM/MM potentials. Abbreviations are LA (link atom), LG (link group), LSCF (local self consistent field), SHO (single hybrid orbital), HF (Hartree-Fock), DFT (density functional theory, B3LYP), MP2 (Moller-Plesset perturbation theory), dyn. (dynamics), sp. (spectra), P.R.C. (Photosynthetic reaction center).

Hill, J. G., Platts, J. A. (2008). Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Moller-Plesset perturbation theory. Physical Chemistry Chemical Physics, 10, 2785-2791. 

Werner HJ, Manby FR, Knowles PJ (2003) Fast linear scaling second-order Moller-Plesset perturbation theory (MP2) using local and density fitting approximations. J Chem Phys 118 8149. doi 10.1063/1.1564816... 

H.-J. Werner, F. R. Manby, and P. J. Knowles,/. Chem. Phys., 118, 8149-8160 (2003). Fast Linear Scaling Second-Order Moller-Plesset Perturbation Theory (MP2) using Local and Density Fitting Approximations. 

Approximating Second-order Moller-Plesset Perturbation Theory with a Local Triatomics in Molecules Model. 

Highest occupied molecular orbital Intermediate neglect of differential overlap Linear combination of atomic orbitals Local density approximation Local spin density functional theory Lowest unoccupied molecular orbital Many-body perturbation theory Modified INDO version 3 Modified neglect of diatomic overlap Molecular orbital Moller-Plesset... 

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