Related Experiment Video
Updated: Feb 10, 2026

Computational Analysis of the Caenorhabditis elegans Germline to Study the Distribution of Nuclei, Proteins, and the Cytoskeleton
Published on: April 19, 2018
Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller-Plesset
Sigurd Vogler1, Gökcen Savasci1,2, Martin Ludwig1
1Chair of Theoretical Chemistry and Center for Integrated Protein Science Munich (CIPSM), Department of Chemistry , University of Munich (LMU) , Butenandtstrasse 7 , 81377 Munich , Germany.
Abstract:
We introduce a new ansatz to compute hyperfine coupling constants of selected nuclei at the level of second-order Møller-Plesset perturbation (MP2) and double-hybrid density functional theory with reduced computational effort, opening the route to the analyis of hyperfine coupling constants of large molecular structures. Our approach is based on a reformulation of the canonical MP2 term in atomic orbitals, thus exploiting the locality of electron correlation. We show that a perturbation-including integral screening reduces the scaling behavior of the number of significant two-electron integrals to sublinear. This selected-nuclei approach allows for an efficient computation within scaled-opposite spin (SOS) RI-MP2 on massively parallelized architectures such as graphical processor units (GPUs), thus enabling studies on the influence of the environment on hyperfine coupling constants.
Related Concept Videos
Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
Valence Bond Theory
Scientific Laws and Theories
The Atomic Theory of Matter
Molecular Orbital Theory I
Area Computation by the Alternative Coordinate Method

