Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] aeem_v1_0.tar.gz(9804 Kbytes) | ||
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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_0Distribution 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. |

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