SCELib swMATH ID: 831 Software Authors: N. Sanna, F.A. Gianturco Description: SCELib: a parallel computational library of molecular properties in the single centre approach. 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 properties which are expanded over a single centre turn out to be of more general application and some possible uses in quantum chemistry, biomodelling and drug design are also outlined. Homepage: http://cpc.cs.qub.ac.uk/summaries/ADMG_v1_0.html Programming Languages: C. Operating Systems: Compaq True64 V4.0X, SUN Solaris V2.X, AIX V4.3.X, Linux RedHat V6.0. Keywords: Single Centre Expansion Library; SCE molecular properties; electron molecule scattering; Molecular Physics. Related Software: GAUSSIAN; VOLSCAT; SCELib3.0; pthreads Cited in: 4 Publications Standard Articles 1 Publication describing the Software, including 1 Publication in zbMATH Year SCELib: A parallel computational library of molecular properties in the single center approach. Zbl 1005.81531Sanna, N.; Gianturco, F. A. 2000 Cited by 5 Authors 4 Sanna, N. 2 Baccarelli, I. 1 Chillemi, G. 1 Gianturco, F. A. 1 Rosati, Mario Cited in 1 Serial 4 Computer Physics Communications Cited in 5 Fields 4 Quantum theory (81-XX) 1 Numerical analysis (65-XX) 1 Computer science (68-XX) 1 Statistical mechanics, structure of matter (82-XX) 1 Biology and other natural sciences (92-XX) Citations by Year