SCELib4.0: the new program version for computing molecular properties in the single center approach

DOI10.1016/J.CPC.2019.106970OpenAlexW2978143712WikidataQ127216234 ScholiaQ127216234MaRDI QIDQ2698820

Yanyan Li

Publication date: 25 April 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2019.106970

zbMATH Keywords

electron-molecule scatteringSCE molecular propertiessingle center expansion library

Mathematics Subject Classification ID

Biology and other natural sciences (92-XX) Statistical mechanics, structure of matter (82-XX)

Uses Software

• CUDA
• GAUSSIAN
• MPI
• CUBLAS
• OpenMPI

Cites Work

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• SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach
• SCELib: A parallel computational library of molecular properties in the single center approach
• \(R\)-matrix theory of atomic collisions. Application to atomic, molecular and optical processes.

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