In this paper we present the new version of the SCELib program (CPC Catalogue identifier ADMG) a full numerical implementation of the Single Center Expansion (SCE) method. The physics involved is that of producing the SCE description of molecular electronic densities, of molecular electrostatic potentials and of molecular perturbed potentials due to a point negative or positive charge. This new revision of the program has been optimized to run in serial as well as in parallel execution mode, to support a larger set of molecular symmetries and to permit the restart of long-lasting calculations. To measure the performance of this new release, a comparative study has been carried out on the most powerful computing architectures in serial and parallel runs. The results of the calculations reported in this paper refer to real cases medium to large molecular systems and they are reported in full details to benchmark at best the parallel architectures the new SCELib code will run on.Program summary: Title of program: SCELib2Catalogue identifier: ADGUProgram summary URL: Program obtainable from: CPC Program Library, Queen''s University of Belfast, N. IrelandReference to previous versions: Comput. Phys. Commun. 128 (2) (2000) 139 (CPC catalogue identifier: ADMG)Does the new version supersede the original program?: YesComputer for which the program is designed and others on which it has been tested: HP ES45 and rx2600, SUN ES4500, IBM SP and any single CPU workstation based on Alpha, SPARC, POWER, Itanium2 and X86 processorsInstallations: CASPUR, localOperating systems under which the program has been tested: HP Tru64 V5.X, SUNOS V5.8, IBM AIX V5.X, Linux RedHat V8.0Programming language used: CMemory required to execute with typical data: 10 Mwords. Up to 2000 Mwords depending on the molecular system and runtime parametersNo. of bits in a word: 64No. of processors used: 1 to 32Has the code been vectorized or parallelized?: YesNo. of bytes in distributed program, including test data, etc.: 3 798 507No. of lines in distributed program, including test data, etc.: 187 226Distribution format: tar.gzNature of physical 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 exchange/correlation potentials can then be used via a proper Application Programming Interface (API) to describe the target molecular system which can be employed in electron–molecule scattering calculations. The molecular properties expanded over a single center turn out to also be of more general application and some possible uses in quantum chemistry, biomodelling and drug design are also outlined.Method of solution: The polycentre Hartee–Fock solution for a molecule of arbitrary geometry, based on linear combination of Gaussian-Type Orbital (GTO), is expanded over a single center, typically the Center Of Mass (C.O.M.), by means of a Gauss–Legendre/Chebyschev quadrature over the θ,φ angular coordinates. The resulting SCE numerical wavefunction is then used to calculate the one-particle electron density, the electrostatic potential and two different models for the correlation/polarization potentials induced by the impinging electron, which have the correct asymptotic behaviour for the leading dipole molecular polarizabilities.Restrictions on the complexity of the problem: Depending on the molecular system under study and on the operating conditions the program may or may not fit into available RAM memory. In this case a feature of the program is to memory map a disk file in order to efficiently access the memory data through a disk device.Typical running time: The execution time strongly depends on the molecular target description and on the hardware/OS chosen, it is directly proportional to the (r,θ,φ) grid size and to the number of angular basis functions used. Thus, from the program printout of the main arrays memory occupancy, the user can approximately derive the expected computer time needed for a given calculation executed in serial mode. For parallel executions the overall efficiency must be further taken into account, and this depends on the no. of processors used as well as on the parallel architecture chosen, so a simple general law is at present not determinable.Unusual features of the program: The code has been engineered to use dynamical, runtime determined, global parameters with the aim to have all the data fitted in the RAM memory. Some unusual circumstances, e.g., when using large values of those parameters, may cause the program to run with unexpected performance reductions due to runtime bottlenecks like those caused by memory swap operations which strongly depend on the hardware used. In such cases, a parallel execution of the code is generally sufficient to fix the problem since the data size is partitioned over the available processors. When a suitable parallel system is not available for execution, a mechanism of memory mapped file can be used; with this option on, all the available memory will be used as a buffer for a disk file which contains the whole data set, thus having a better throughput with respect to the traditional swapping/paging of the Unix OS. [Copyright &y& Elsevier]