An isolated CO2 molecule

These tutorials demonstrate how to utilize core features of pyEPFD.

• Cartesian Phonon Calculation
  • 1.1.1 Cartesian Phonon Calculation: Displacing the Atoms
  • 1.1.2 Preparing Qbox Input Files from the XYZ file with Displaced Coordinates
  • 1.1.3 Post-processing Qbox Outputs to compute dynamical matrix.
• Normal-Mode Phonon Calculation
  • 1.2.1 Phonon Calculation: Displacing the Atoms along Normal Modes.
  • 1.2.2 Preparing Qbox Input Files from the XYZ file with Displaced Coordinates
  • 1.2.3 Post-processing Qbox Outputs to compute dynamical matrix.
  • 1.2.4 Calculating Infra-Red (IR) Spectrum
• EPCEs and ZPR Calculation using Frozen-Phonon
  • 1.4.1 EPCE and ZPR using FP: Preparing the input files
  • 1.4.2 EPCE and ZPR using FP: Post-processing the inputs.
• Stochastic Method
  • 4.1 Stochastic Calculation of Band Gap Renormalization.
• Trajectory Analysis
  • 1.5 Analysizing a Monte Carlo or Molecular Dynamics Trajectory.
  • 1.5.1. Vibrational Density along Normal Mode
  • 1.5.2. Calculation of Anharmonic Measure
• How to use ORCA interface?
  • 1.6.1 Stochastic Simulation Using ORCA