Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations

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Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations. / Schutz, M; Werner, H J; Lindh, Roland; Manby, F R.

I: Journal of Chemical Physics, Vol. 121, Nr. 2, 2004, s. 737-750.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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TY - JOUR

T1 - Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations

AU - Schutz, M

AU - Werner, H J

AU - Lindh, Roland

AU - Manby, F R

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)

PY - 2004

Y1 - 2004

N2 - An efficient method to compute analytical energy derivatives for local second-order Moller-Plesset perturbation energy is presented. Density fitting approximations are employed for all 4-index integrals and their derivatives. Using local fitting approximations, quadratic scaling with molecular size and cubic scaling with basis set size for a given molecule is achieved. The density fitting approximations have a negligible effect on the accuracy of optimized equilibrium structures or computed energy differences. The method can be applied to much larger molecules and basis sets than any previous second-order Moller-Plesset gradient program. The efficiency and accuracy of the method is demonstrated for a number of organic molecules as well as for molecular clusters. Examples of geometry optimizations for molecules with 100 atoms and over 2000 basis functions without symmetry are presented. (C) 2004 American Institute of Physics.

AB - An efficient method to compute analytical energy derivatives for local second-order Moller-Plesset perturbation energy is presented. Density fitting approximations are employed for all 4-index integrals and their derivatives. Using local fitting approximations, quadratic scaling with molecular size and cubic scaling with basis set size for a given molecule is achieved. The density fitting approximations have a negligible effect on the accuracy of optimized equilibrium structures or computed energy differences. The method can be applied to much larger molecules and basis sets than any previous second-order Moller-Plesset gradient program. The efficiency and accuracy of the method is demonstrated for a number of organic molecules as well as for molecular clusters. Examples of geometry optimizations for molecules with 100 atoms and over 2000 basis functions without symmetry are presented. (C) 2004 American Institute of Physics.

U2 - 10.1063/1.1760747

DO - 10.1063/1.1760747

M3 - Article

VL - 121

SP - 737

EP - 750

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -