Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants

[Image: see text] We employ our recently introduced tensor-hypercontracted (THC) second-order Møller–Plesset perturbation theory (MP2) method [Bangerter, F. H., Glasbrenner, M., Ochsenfeld, C. J. Chem. Theory Comput.2021, 17, 211–221] for the computation of hyperfine coupling constants (HFCCs). The...

Descripción completa

Detalles Bibliográficos
Autores principales: Bangerter, Felix H., Glasbrenner, Michael, Ochsenfeld, Christian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9476664/
https://www.ncbi.nlm.nih.gov/pubmed/35943450
http://dx.doi.org/10.1021/acs.jctc.2c00118

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9476664/
https://www.ncbi.nlm.nih.gov/pubmed/35943450
http://dx.doi.org/10.1021/acs.jctc.2c00118

Ejemplares similares