This module contains functionality for quantum chemistry calculations.

The following submodules are available:


Functions used for simulating vibrational quantum dynamics of molecules.


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[, scale_factor])

Reads molecular data from the output file generated by the GAMESS quantum chemistry package [12].