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Manuscript Title: FERM3D: A finite element R-matrix electron molecule scattering code
Authors: Stefano Tonzani
Program title: FERM3D
Catalogue identifier: ADYL_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 176(2007)146
Programming language: Fortran 90.
Computer: Intel Xeon, AMD Opteron 64 bit, Compaq Alpha.
Operating system: HP Tru64 Unix v5.1, Red Hat Linux Enterprise 3.
RAM: 900MB (neutral CO2), 2.3GB (ionic CO2), 1.4GB (benzene)
Word size: 32 bits
Supplementary material: The potential files generated from Gaussian98 which maybe used as input to the examples contained in the package are available.
Keywords: Electron scattering, Polyatomic molecules, Finite Elements, R-matrix, DNA radiation damage, Photoionisation, Density functional theory, Polyatomic molecules.
PACS: 31.15.Ew, 34.80.-i, 34.80.Bm.
Classification: 2.4, 16.5.

External routines: Requires installation of Lapack, Blas, a direct sparse solver library (SuperLU, freely available, or Pardiso, which requires a license, but is free of charge for academic use), and optionally the Cernlib and Arpack libraries, freely available.

Subprograms used:
Cat Id Title Reference
ACJM_v2_0 NEURAL CPC 96(1996)314
ACDP_v1_0 COULCC CPC 36(1985)363

Nature of problem:
Scattering of an electron from a complex polyatomic molecular target.

Solution method:
Solution of a partial differential equation using a finite element basis, and direct sparse linear solvers.

Restrictions:
Memory constraints.

Unusual features:
Very extensive use of memory.
Requires input from quantum chemistry programs (Gaussian, Molpro or PC Gamess) see Supplementary material above.

Running time:
2 hours.