Uncoupled mode analysis for ASE (Atomic Simulation Environment) that goes beyond the harmonic approach and calculates the theremodynamics for rotational, translational and frustrated vibrational modes.
The current module allows the user to define and sample rotational modes and normal modes, and solve the 1D-schrodinger equation for these. The harmonic and anharmonic treatment is combined in the thermodynamical summary.
See the examples folder for how to use.
The module was initially developed by Keld T. Lundgaard under guidance by Thomas Bligaard, who wrote the original 1d eigensolver methods.
Current development by Keld T. Lundgaard.
Thomas Nystrand - for help with organizing the code.