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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

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