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

Published: 9 June 2000| Version 1 | DOI: 10.17632/kb5bkxp3kr.1
N. Sanna, F.A. Gianturco


Abstract In this paper the basic formulation of a Single Center Expansion (SCE) method is outlined and the comparative performances on several serial and parallel computing architectures are described. The physics involved is that of producing the SCE description of molecular electronic densities, of molecular electrostatic potentials and of molecular perturbed potentials due to a point negative or positive charge. Several other SCE properties are described and their method of calculation presented. ... Title of program: SCELib Catalogue Id: ADMG_v1_0 Nature of problem In this set of codes an efficient procedure is implemented to describe the wavefunction and related molecular properties of a polyatomic molecular system within the Single Centre of Expansion (SCE) framework of reference. The resulting SCE wavefunction, electron density, electrostatic and exchange/correlation potentials can then be used via a proper Application Program Interface (AFI) to describe the target molecular system in electron-molecule scattering calculations. The generated molecular pr ... Versions of this program held in the CPC repository in Mendeley Data ADMG_v1_0; SCELib; 10.1016/S0010-4655(00)00078-3 ADMG_v2_0; SCELib; 10.1016/j.cpc.2004.06.067 ADMG_v3_0; SCELib3.0; 10.1016/j.cpc.2009.07.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics