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INS simulation based upon existing vibration data designed to produce a spectrum that may be compared with experimental data
In Inelastic Neutron Scattering Spectroscopy, the neutron scattering intensity is plotted versus neutron energy loss giving a spectrum that looks like an infrared or a Raman spectrum. Unlike IR or Raman, INS does not have selection rules, i.e. all transitions are in principle observable. This particular characteristic makes INS a test bed for Density Functional Theory calculations of vibrational modes. aCLIMAX is the first user friendly program, within the Windows environment, that uses the output of normal modes to generate the calculated INS of the model molecule, making a lot easier to establish a connection between theory and experiment.
If you use a_CLIMAX, please cite:
Ramirez-Cuesta, A. J. aCLIMAX 4.0.1, The new version of the software for analyzing and interpreting INS spectra. Computer Physics Communications 2004, 157 (3), 226-238.
To download a-CLIMAX, click on the related links: a-CLIMAX
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