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

Last updated at Posted at 2018-03-18

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

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

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