Benutzer:FcLab2/FC-Lab2
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| FC-Lab2
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|---|---|
| FC-Lab2 logo. | |
| Basisdaten
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| Maintainer | FC-Lab2 team |
| Aktuelle Version | 2009 beta 3 (03.04.2009) |
| Betriebssystem | Cross-platform: [Windows, Mac OS X, Linux] |
| Kategorie | Franck-Condon simulations |
| Lizenz | Proprietary |
| [1] | |
FC-Lab2 is a computer program package for multidimensional Franck-Condon simulations. The evaluation of the Franck-Condon integrals is based on the recursion relations developed by Doktorov et al. [1] The capabilities of FC-Lab2 Version 2009 are
- Calculation of FC-Integrals based on Doktorov’s recursion relations, which are exact in the harmonic approximation and include the Duschinsky effect.
- Calculation of cold and hot transitions
- Inclusion of zero order axis switching
- Fractional storage of FC integrals
- Powerful LabView interface for easy evaluation of the simulations
- Can read normal mode analyses from the quantum chemistry packages, GAUSSIAN, MOLPRO and TURBOMOLE
The computational core of the program can be controlled from the command line. A highly versatile graphical user interface allows for easy set-up of input files and for the evaluation of FC simulations by online visualisation of geometries and normal modes. The graphical user interface is based on National Instruments LabVIEW and requires the LabVIEW Runtime Engine, which is freely distributed for Windows, Linux and Mac.
References
- ↑ F. Duschinsky, Acta Physicochim. URSS, 7, 441, 1937.
