Python
package
borgWarp

Python > package > PDielec package > calculates the infrared absorption characteristics of a crystalline material


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

  • Reference


    • 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


    • pgdui

    • preader

    • phonana



http://pymiescatt.readthedocs.io/en/latest/forward.html#AutoMieQ


Thanks to John Kendrick for discussions about where to best place the crossover point.