Orca 4.2.0 TutorialAdvance 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.
Topics
- Command line.
- Orca input description.
- Plot ir spectrums.
- Command line.
- Orca input description.
- Plot ir spectrums.
VASP TutorialA 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.
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.
MatplotlibA begginers guide to start using matplotlib library in python. Also there is a little tutorial to install miniconda in linux. The plots are focus in our topics.
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.
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.