FC-Lab II program package outline
FC-Lab II is a computer package for Franck-Condon simulations, designed and maintained by
Christian Schriever, Martin Cockett and Igor Pugliesi. The emphasis of this program is a
highly versatile LabView interface that allows for easy evaluation of FC simulations by
on line visualisation of geometries and normal modes.
The heart of the program consists of a fast integral storage method that allows for efficient calculation of Franck-Condon integrals based on the recursion relations developed by Doktorov et al. The capabilities of FC-LabII Version 2009 are
- Calculation of Franck-Condon integrals based on Doktorovís recursion relations [E. Doktorov et. al., J. Mol. Spectrosc., 64, 302, 1977], which are exact in the harmonic approximation and include the Duschinsky effect.
- Inclusion of zero order axis switching
- Fractional storage of Franck-Condon integrals
- Calculation of Franck-Condon integrals starting from an arbitrary initial state (hot integrals)
- Powerful LabView interface for easy evaluation of the simulations
- Can read normal mode analyses from GAMESS-US, Gaussian 98/03, Molpro and Turbomole