SCELib: A parallel computational library of molecular properties in the single center approach

DOI10.1016/S0010-4655(00)00078-3zbMath1005.81531OpenAlexW2076296504MaRDI QIDQ1578139

N. Sanna, F. A. Gianturco

Publication date: 11 February 2003

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

Full work available at URL: https://doi.org/10.1016/s0010-4655(00)00078-3

zbMATH Keywords

molecular electronic densitiesmolecular electrostatic potentialsmolecular perturbed potentials

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Software, source code, etc. for problems pertaining to quantum theory (81-04) Molecular physics (81V55)

Related Items (5)

SCELib4.0: the new program version for computing molecular properties in the single center approach ⋮ SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach ⋮ The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation ⋮ The role of computer technology in applied computational chemical-physics ⋮ SCELib

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