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

 

© 2009 | FC-Lab2 Team