Orca 4.2.0 Tutorial
Advance tutorial for reaction mechanism paths. Geometry Scan, Transition States and Intrinsic Reaction Coordinate calculations.
- IR & Raman.
- Geometry Scan.
- Intric Reaction Coordinates.
ORCA Spectrums
Basic tutorial to perform geometry optimizations and to obtain the IR and Raman absorption spectrums. Also comes with a first-step command line rehearsal.
- Command line.
- Orca input description.
- Plot IR spectrums.
VASP Tutorial
A complete tutorial to start using VASP. It shows you from geometry relaxation of crystals to surfaces+molecules. Also shows you to generate DOS and BANDstructures.
- Crystal relaxation.
- Surface + Molecules.
- Band Structure.
- Density of States.
A tutorial that guides you how to make simple plots, and some complex plots that we use on the laboratory.
- Colors and terminals.
- Simple Plots.
- Spectrums in gnuplot.
- Multiplot canvas.
- Band Structure in gnuplot.
Python matplotlib. This tutorial guides from installing miniconda,generating basic plots, to plot a relative complex graphics wich involves lots of data, and multiplot layers.
- Miniconda.
- Simple plots.
- Spectrums.
- Band structures.
Old tutorials.
Here we put some old links to old tutorials. Sometimes we still use some information on them, but were programed a long time ago.