• Corpus ID: 202538556

A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics.

  title={A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics.},
  author={Edoardo Apr{\'a} and Ashish Mohan Bhattarai and Eric Baxter and Grant E. Johnson and Niranjan Govind and Patrick Z. El-Khoury},
  journal={arXiv: Chemical Physics},
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate molecular polarizabilities using a sum over orbitals (as opposed to states) method. 

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