Weasel tutorials
WEASEL is a software package that facilitates using ORCA for complex workflows. It is made for beginners as well as for advanced users and includes a set of workflows using best practices. Here we use mostly ORCA as the back engine, but also other helper software such as RDKit.
The idea is to automate the input generation process, take care of quality management as well as pamper your quantum chemical calculations, and also simplify the collection and storage of the resulting data.
Here you will find some tutorials on how to perform calculations using Weasel, more will follow in the near future!
These tutorials are divided in four main topics:
First steps
Some very basic information. If you never used Weasel before, maybe it is best to start here.
How to start? Installing WEASEL | Hello Water! Your first WEASEL calculation.
What are the simulation results? Summary file
What workflows are available? Workflows | Standard workflows
Where are the defaults for the WEASEL jobs defined? Settings
I want to do more than workflows Command line keywords
How can I speed up the simulation? Parallel calculations
More information on installing WEASEL, e.g. on a remote cluster Detailed installation instructions
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