The Python package, PDielec calculates the infrared absorption characteristics of a crystalline material supported in a non absorbing medium by post processesing the output of solid state quantum mechanical and molecular mechanical calculations of the phonons or dielectric response of the crystalline material.
- Authors: John Kendrick and Andrew Burnett
- John Kendrick and Andrew D. Burnett Journal of Computational Chemistry 2016, vol 27, 1491-1504 DOI: 10.1002/jcc.24344
- Auxilliary programs are also distributed
Thanks to John Kendrick for discussions about where to best place the crossover point.