SCELib
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.
(Source: http://cpc.cs.qub.ac.uk/summaries/)
Keywords for this software
References in zbMATH (referenced in 5 articles , 1 standard article )
Showing results 1 to 5 of 5.
Sorted by year (- Sanna, N.; Baccarelli, I.; Morelli, G.: SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach (2009)
- Sanna, N.; Baccarelli, I.; Morelli, G.: The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation (2009)
- Sanna, N.; Morelli, G.: Scelib2: the new revision of scelib, the parallel computational library of molecular properties in the single center approach (2004) ioport
- Chillemi, G.; Rosati, M.; Sanna, N.: The role of computer technology in applied computational chemical-physics (2001)
- Sanna, N.; Gianturco, F. A.: SCELib: A parallel computational library of molecular properties in the single center approach (2000)