Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Local second order Moller-Plesset,

LMP2 Local second-order Moller-Plesset perturbation theory LJ Lennard-Jones (interparticle potential used like a chemical symbol... [Pg.34]

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. [Pg.431]

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. [Pg.225]

Low-order scaling local correlation methods II Splitting the Coulomb operator in linear scaling local second-order Moller-Plesset perturbation theory ... [Pg.365]

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. [Pg.464]

Table4.4 Spectroscopic properties for Au2 q= -1,0, + 1) using ab-initio (Hartree Fock, HF, second-order Moller-Plesset, MP2, and coupled cluster, CCSD(T)) and DFT (local spin-density approximation, LSDA, Perdew-Wang CCA, PW91, and Becke three-parameter Lee-Yang-Parr functional, B3LYP) methods at the RPPA level of theory. Table4.4 Spectroscopic properties for Au2 q= -1,0, + 1) using ab-initio (Hartree Fock, HF, second-order Moller-Plesset, MP2, and coupled cluster, CCSD(T)) and DFT (local spin-density approximation, LSDA, Perdew-Wang CCA, PW91, and Becke three-parameter Lee-Yang-Parr functional, B3LYP) methods at the RPPA level of theory.
Werner, H.-J. Eliminating the domain error in local explicitly correlated second-order Moller-Plesset perturbation theory. J. Chem. Phys. 2008, 129, 101103. [Pg.147]

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. [Pg.87]

The second part contains detailed discussions and performance analyses of parallel algorithms for a number of important and widely used quantum chemistry procedures and methods. The book presents schemes for the parallel computation of two-electron integrals, details the Hartree-Fock procedure, considers the parallel computation of second-order Moller-Plesset energies, and examines the difficulties of parallelizing local correlation methods. [Pg.211]

Scaling Second-Order Moller-Plesset Perturbation Theory (MP2) Using Local and Density Fitting Approximations. [Pg.33]

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... [Pg.273]

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. [Pg.510]

Approximating Second-order Moller-Plesset Perturbation Theory with a Local Triatomics in Molecules Model. [Pg.82]

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... [Pg.171]

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. [Pg.434]


See other pages where Local second order Moller-Plesset, is mentioned: [Pg.365]    [Pg.39]    [Pg.365]    [Pg.365]    [Pg.39]    [Pg.365]    [Pg.220]    [Pg.326]    [Pg.232]    [Pg.49]    [Pg.49]    [Pg.290]    [Pg.1087]    [Pg.167]    [Pg.223]    [Pg.30]    [Pg.8]    [Pg.397]    [Pg.220]    [Pg.210]    [Pg.120]    [Pg.339]    [Pg.75]    [Pg.141]    [Pg.619]    [Pg.46]    [Pg.166]    [Pg.175]    [Pg.41]   


SEARCH



Local order

Moller

Moller second-order

Moller-Plesset

Moller-Plesset second-order

Ordering local

© 2024 chempedia.info