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[Licence| Download | New Version Template] aeem_v1_0.tar.gz(9804 Kbytes)
Manuscript Title: Simulation of Electron Spin Resonance Spectroscopy in Diverse Environments: an Integrated Approach
Authors: Mirco Zerbetto, Antonino Polimeno, Vincenzo Barone
Program title: E-SpiReS
Catalogue identifier: AEEM_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 180(2009)2680
Programming language: C (core programs) and Java (graphical interface).
Computer: PC and Macintosh.
Operating system: Unix and Windows.
Has the code been vectorised or parallelized?: Yes
RAM: 2048000000
Keywords: Electron spin resonance, stochastic Liouville equation, rotational diffusion, density functional theory.
PACS: 76.30.-v.
Classification: 7.2.

External routines: Babel-1.1, CLAPACK, BLAS, CBLAS, SPARSEBLAS, CQUADPACK, LEVMAR

Nature of problem:
ab initio simulation of cw-ESR spectra of radicals in solution

Solution method:
E-SpiReS uses an hydrodynamic approach to calculate the diffusion tensor of the molecule, DFT methodologies to evaluate magnetic tensors and linear algebra techniques to solve numerically the stochastic Liouville equation to obtain an ESR spectrum

Running time:
variable depending on the task. It takes seconds for small molecules in the fast motional regime to hours for big molecules in viscous and / or ordered media.