ORCA tutorials - Compatible with ORCA 5.0!

Here you will find tutorials on how to perform calculations using ORCA. These are aimed for new users and people who want to get introduced into basic molecular modeling.

For more detailed documentation, please refern to the manual available from the ORCA forum .

These tutorials are divided in four main topics:

First steps

Some very basic information. If you never used ORCA before, maybe it is best to start here, otherwise you can just skip and go to the next sections.

• How to start? Installing ORCA | Hello water! Your first ORCA calculation

• Dealing with files? Input and Output

• Want to go faster? Running a calculation in parallel

• Help with visualizing? Using Avogadro as a GUI

• Problems? Solving common issues

Workflows

• Compound Jobs
• Extrapolation Techniques
  • Example: CPS extrapolation
  • Example: two-point CBS extrapolation (EP1)

Properties

• Single point energies
• Geometry optimization
• Vibrational frequencies
• Thermodynamics
• Implicit Solvation Models
• Correlation energy
• Relativistic corrections
• Dispersion corrections
• Local Energy Decomposition (LED)
• Fractional occupation density (FOD) analysis
• Charge Models

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