WavePacket (Matlab/Octave) Blog

This version (Git hash value 36a004bb...) of WavePacket provides a number of useful extensions and fixes:

• Added several variants of FSSH, among them the FSSH-2 described here
• Added a variant of SSSH with a different hop criterion
• Added a variant of QTSH with a different equation of motion
• Added the trapezoidal rule for propagating the electronic amplitudes
• Added several potential energy models: mainly linear vibronic coupling with conical intersections
• For momentum rescaling, simply use the norm of the NAC vectors
• Fixed initial conditions for the splitting schemes
• Improved bookkeeping of substeps in short time propagators
• Minor changes of a few initial wave functions