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
ORCA tutorials
Index
Index