MOptima
Chapter 09

QM Workflow

Source: docs/manual/09-qm-workflow.md

Purpose

The QM workflow is for preparing, organizing, and reviewing quantum-chemistry-related jobs inside the same project environment.

Typical flow

  1. Start from a validated structure.
  2. Open the QM workflow from the application interface.
  3. Choose the job settings required for the calculation.
  4. Generate the QM input in the saving folder.
  5. Send QM folder to a high performance computer and run `bash run.sh'.
  6. Send QM folder with result back to the saving folder.
  7. Review completed QM results in the QM container area in the QM tab.
The QM workflow groups preparation and result review inside a dedicated container so related jobs stay organized.

Why this matters

The QM section is intentionally separated from the fast task panels. It keeps input generation, result parsing, and review organized without mixing them into the lighter-weight editor actions.

Good practice

Before generating QM input, make sure the structure has already passed a basic geometry check through editing, energy evaluation, or optimization.

QM input generation should begin from a structure that has already been checked with the faster editing and optimization workflow.