SCELib3.0: The new revision of SCELib, the parallel computational library of molecular properties in the Single Center Approach

Published: 01-12-2009| Version 1 | DOI: 10.17632/8rx9gp4m7y.1
Contributors:
N. Sanna,
I. Baccarelli,
G. Morelli

Description

Abstract SCELib is a computer program which implements the Single Center Expansion (SCE) method to describe molecular electronic densities and the interaction potentials between a charged projectile (electron or positron) and a target molecular system. The first version (CPC Catalog identifier ADMG_v1_0) was submitted to the CPC Program Library in 2000, and version 2.0 (ADMG_v2_0) was submitted in 2004. We here announce the new release 3.0 which presents additional features with respect to the previou... Title of program: SCELib3.0 Catalogue Id: ADMG_v3_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 Center of Expansion (SCE) approximation. The resulting SCE wavefunction, electron density, electrostatic and correlation/polarisation potentials can then be used in a wide variety of applications, such as electron-molecule scattering calculations, quantum chemistry studies, biomodelling and drug design. 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)

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