aCLIMAX 4.0.1, The new version of the software for analyzing and interpreting INS spectra

Published: 1 March 2004| Version 1 | DOI: 10.17632/y39crdbp44.1
A.J. Ramirez-Cuesta


Abstract 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 o... Title of program: aCLIMAX4.0.1 Catalogue Id: ADSW_v1_0 Nature of problem Calculation of the Inelastic Neutron Scattering Spectra from DFT calculations of the vibrational density of states for molecules. Versions of this program held in the CPC repository in Mendeley Data ADSW_v1_0; aCLIMAX4.0.1; 10.1016/S0010-4655(03)00520-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics