Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| PROGRAM SUMMARY | ||
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| Manuscript Title: ACLIMAX 4.0.1, The new version of the software for analysing and interpreting INS spectra. | ||
| Authors: A.J. Ramirez-Cuesta | ||
| Program title: aCLIMAX4.0.1 | ||
| Catalogue identifier: ADSW | ||
| Journal reference: Comput. Phys. Commun. 157(2004)226 | ||
| Programming language: Visual Basic. | ||
| Computer: PC. | ||
| Operating system: Windows 95 onwards (not Windows ME). | ||
| RAM: 16M words | ||
| Keywords: Inelastric neutron scattering, INS, Vibrational spectroscopy, Solid state physics, Neutron, Scattering, Molecular, Vibration. | ||
| Classification: 7.6, 16.2, 16.3. | ||
Nature of problem: Calculation of the Inelastic Neutron Scattering Spectra from DFT calculations of the vibrational density of states for molecules. | ||
Solution method: INS spectral intensity calculated from normal modes analysis using isolated molecule approximation. | ||
Unusual features: Special care has to be taken in the case of computers that have different regional options than the English speaking countries, the decimal separator has to be set as "." (dot) instead of the usual "," (comma) that most countries use. | ||
Running time: From a few seconds to a few minutes depending on the size of the molecule. |
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