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Tutorials
Step-by-step guides written by the group, from a first ORCA input to band structures and publication-ready plots.
Current
5 guides
ORCA 4.2.0Reaction mechanisms
Geometry scans, transition states and intrinsic reaction coordinates.
ORCA SpectrumsSpectroscopy
Geometry optimizations and IR / Raman spectra, with a command-line primer.
VASPSolid state
From crystal relaxation to surfaces and molecules; DOS and band structures.
GnuplotPlotting
From simple plots to spectra, multiplot canvases and band structures.
MatplotlibPlotting · Python
From the miniconda setup to complex multi-layer scientific graphics.
Old tutorials
Older material we still consult occasionally, written a long time ago.