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Evaluate DFT energies

Compute single-point DFT energies on stored reactant, TS and product geometries.

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Before you start

Stored source calculations, a published DFT Program and a CPU or CUDA worker.

Published single-point DFT energies with method, basis and convergence metadata.

Compute single-point DFT energies across stored reactant, transition-state, and product geometries on CPU (PySCF) or GPU (GPU4PySCF) workers.

Important: This workflow evaluates single-point energies at fixed geometries. It does not re-optimize structures, compute a DFT Hessian, or run a DFT IRC.

1. Check available DFT Programs

List the Programs published in your project to find the DFT Program reference (for example, dft.single-point@1):

bash
ct-cli program listct-cli runner list

2. Dry-run your DFT evaluation

Preview which geometries and settings will be evaluated for a stored calculation before submitting jobs:

bash
ct-cli dft submit \  --program dft.single-point@1 \  --device cpu \  --calculation-id CALCULATION_UUID \  --dry-run

Key options:

  • --calculation-id CALCULATION_UUID — Evaluates the geometries of one stored source calculation. (Always pass --calculation-id when targeting a single reaction; omitting it selects all eligible calculations in the project.)
  • --device cpu | cuda — Selects CPU PySCF or CUDA 13 GPU4PySCF. CUDA jobs never silently fall back to CPU.
  • --settings dft.yaml (optional) — Custom YAML settings for functional, basis set, and SCF convergence policy.

3. Submit the calculation batch

Remove --dry-run to schedule the single-point jobs:

bash
ct-cli dft submit \  --program dft.single-point@1 \  --device cpu \  --calculation-id CALCULATION_UUID

The command freezes the source geometries and method settings, fans out one job per geometry via a Flow, and prints both the BATCH_UUID and FLOW_UUID.

4. Check status and retry failed points

Monitor the evaluation batch or individual geometry jobs:

bash
ct-cli dft status --batch BATCH_UUIDct-cli flow status FLOW_UUIDct-cli logs JOB_UUID

If one geometry point fails (for example, due to a worker preemption), retry only the incomplete points while keeping the completed sibling energies:

bash
ct-cli dft retry FLOW_UUID

5. Compare barriers safely

When inspecting published DFT energies in your project:

  • Spin multiplicity is explicit: 1 = singlet, 2 = doublet, 3 = triplet (the calculator converts to PySCF's 2S = multiplicity - 1 internally).
  • Match charge and level of theory: Only compare electronic energies and barriers that share the same total charge, functional, basis set, and reference state (such as optimized IRC endpoints).

See Optimize a structure for geometry relaxation, Search and verify a transition state for IRC generation, or Connect a worker to add CPU/GPU capacity.