Tutorials

aiida-aimall provides numerous CalcFunction, WorkChain, and FromGroupSubmissionController. Explore the documents below to learn how to use the numerous features provided.

AimqbParameters

Creating Instances of the AimqbParameters Data Type

AimqbCalculation

Setting up and running AimqbCalculations

Substituent/Functional Group Properties

Using AimqbGroup Parser to Compute Group Properties

Setting up Gaussian calculations with SMILES

Generate a Gaussian Calculation using SMILES input

One step Workflow

Automatically running electronic structure calculations linked to AIMQB calculations

Multi Step Workflow

Workflow to fully automate the substituent parameter calculation of the authors

Breaking the process into controllers

Linking Workflows together for automated substituent parameter generation

Generating WFX from other Output Files

Generating WFX files from other computational software output