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

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)