Orca 4.2.0 Tutorial
Advance tutorial for reaction mechanism paths. Geometry Scan, Transition States and Intrinsic Reaction Coordinate calculations.
Advance tutorial for reaction mechanism paths. Geometry Scan, Transition States and Intrinsic Reaction Coordinate calculations.
Topics
- IR & Raman.
- Geometry Scan.
- Intric Reaction Coordinates.
- 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.
Basic tutorial to perform geometry optimizations and to obtain the IR and Raman absorption spectrums. Also comes with a first-step command line rehearsal.
Topics
- Command line.
- Orca input description.
- Plot IR spectrums.
- 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.
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.
Topics
- Crystal relaxation.
- Surface + Molecules.
- Band Structure.
- Density of States.
- Crystal relaxation.
- Surface + Molecules.
- Band Structure.
- Density of States.
Gnuplot
A tutorial that guides you how to make simple plots, and some complex plots that we use on the laboratory.
A tutorial that guides you how to make simple plots, and some complex plots that we use on the laboratory.
Topics
- Colors and terminals.
- Simple Plots.
- Spectrums in gnuplot.
- Multiplot canvas.
- Band Structure in gnuplot.
- Colors and terminals.
- Simple Plots.
- Spectrums in gnuplot.
- Multiplot canvas.
- Band Structure in gnuplot.
Matplotlib
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.
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.
Topics
- Miniconda.
- Simple plots.
- Spectrums.
- Band structures.
- 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.
Here we put some old links to old tutorials. Sometimes we still use some information on them, but were programed a long time ago.