Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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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. | ||
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