Welcome to Digichem’s documentation!#
Welcome to Digichem, the computational management suite. Digichem is a program designed to manage every part of the computational chemistry pipeline. From the submission of calculations to the generation of data, everything is handled for you, automatically.
Start here#
Simple how-to guides designed for new users.
Installation guides#
For more complex installation types, and for troubleshooting installation problems.
Core concepts#
Explanations and guides to core concepts, both within the Digichem framework and more generally in relation to quantum chemistry.
- Core concepts: Digichem
- Core concepts: quantum chemistry
- Calculation types, and what they are for
- Calculation methods, and which to choose
- Solvent methods, and which to choose
- Basis sets, and which to choose
- Charge and multiplicity
- Computational resources (how long will my calculation take?)
- Clusters, queues, and partitions
- Computational engines, and which to choose
- Calculation results, and what they mean
- Graphical results, and what they mean
- Rendering engines, and which to choose
How to interact with the program#
An overview of the different interfaces that Digichem supports.
User guides#
In-depth user guides covering how to use various parts of the program. These guides are broken down by interface type.
Changelog#
View the update history of the program.
Bibliography#
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