# sf.apps.qchem¶

This module contains functionality for quantum chemistry calculations.

The following submodules are available:

 dynamics Functions used for simulating vibrational quantum dynamics of molecules. vibronic Functions used for computing molecular vibronic spectra with GBS.

Additional utility functions are also available:

 duschinsky(Li, Lf, ri, rf, wf, m) Generate the Duschinsky rotation matrix $$U$$ and displacement vector $$\delta$$. read_gamess(file) Reads molecular data from the output file generated by the GAMESS quantum chemistry package [12].