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5.0

First steps

  • Installing ORCA
  • Hello water! Your first ORCA calculation
  • Input and Output
  • Running a calculation in parallel
  • Using Avogadro as a GUI
  • Solving common issues

Properties

  • Single point energies
  • Geometry optimization
  • Vibrational frequencies
  • Thermodynamics
  • Implicit Solvation Models
  • Correlation energy
  • Relativistic corrections

Reactivity

  • Finding transition states with NEB-TS
  • Calculating accurate energy barriers
  • Kinectic Isotope Effects
  • Plotting Fukui functions

Spectroscopy

  • Infrared and Raman
  • UVVis spectroscopy
  • Electronic Circular Dichroism
  • Spin-orbit coupling
  • Predicting EPR
  • NMR spectra

Multiscale methods

  • Starting with Multiscale models - QM/XTB ONIOM
  • ONIOM methods beyond QM/XTB
  • Multiscale NEB-TS for transition states
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