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].