Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces.

  title={Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces.},
  author={Andrea Zen and D. Zhelyazov and Leonardo Guidoni},
  journal={Journal of chemical theory and computation},
  volume={8 11},
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of vibrational spectroscopy experiments. Quantum Monte Carlo techniques are correlated electronic structure methods promising for large molecules, which are intrinsically affected by stochastic errors on both energy and force calculations, making the mentioned… 

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