Generate every supported vibe-qc task

Prepare lactic-acid-3d.vsk, then open Inputs in the right-hand panel. Select vibe-qc, the species and the desired task. This exercise writes inputs; execution requires a separate vibe-qc installation, directly or through vq.

The illustrated workflow writes a vibe-qc optimisation and frequency script. It is not a screenshot of a completed optimisation.

Choose the calculation

Run the generator, or unpack the example archive. Under inputs/vibeqc/, each task has a spec.json and generated Python input. Inspect the specification and script together.

Task	Try	What it requests
sp	B3LYP/def2-SVP	Energy and properties at the supplied geometry.
opt	The same method and basis	Geometry optimisation.
freq	The same method and basis	A finite-difference Hessian for supported HF/DFT. Check whether the starting geometry is stationary.
opt+freq	The same method and basis	Optimise, then compute the Hessian.
tddft	Set states to 3	Full TDDFT excited states, rather than TDA.

For example:

vibe-sketch input lactic-acid-3d.vsk --species m1 --program vibeqc \
  --task tddft --states 3 --method B3LYP --basis def2-SVP --output-dir excited

These small inputs demonstrate the writer contract, not a recommended production level of theory for every system. Run the generated .py with the Python belonging to your vibe-qc installation. It requests QVF and Molden outputs. The reaction workflow shows real completed jobs and result retrieval.

Set options explicitly

The generated inputs/vibeqc/options/spec.json exercises D3BJ, RIJCOSX, a compatible fitting basis, CPCM water, two threads and one frozen atom. Use it from the CLI:

vibe-sketch input lactic-acid-3d.vsk --species m1 --program vibeqc \
  --spec inputs/vibeqc/options/spec.json --output-dir constrained

Option family	Where to set it	Check in the output
Method and orbital basis	Inputs form or --method, --basis	HF becomes RHF/UHF; DFT becomes RKS/UKS with the named functional.
Dispersion	Inputs form or --dispersion D3BJ	D3BJ or D4; D4 execution needs vibe-qc’s optional support.
RI and auxiliary basis	RI control, or --approximation and --aux-basis	RIJCOSX enables density fitting and COSX. A supplied auxiliary basis must be one vibe-qc supports.
Solvent	CPCM control or --solvent CPCM:water	The selected preset; SMD is refused by the vibe-qc writer.
Resources	Processes or --nprocs	num_threads; per-core --maxcore is refused for vibe-qc.
Frozen positions	JSON constraints through SDK/CLI/REST/MCP	geom_freeze, using zero-based conformer atom indices. There is no constraint editor in the current browser form.

Do not copy an ORCA auxiliary-basis spelling into a vibe-qc specification without checking the writer reference. The example uses def2-tzvp-jk for vibe-qc and def2/J for the optional ORCA writer. Constraints apply to optimisation tasks. Atom indices refer to the exported conformer, with drawing atoms followed by added hydrogens; inspect the XYZ before choosing them.

Write a reaction batch

Open diels-alder-3d.vsk. Select vibe-qc, single point, B3LYP and def2-SVP. Tick the three species and select Write inputs. The download is a ZIP containing three scripts.

Select a subset by clearing species checkboxes. This is one calculation per species, not a reaction-path calculation.

--all selects every species; repeated --species selects a subset. The generator also creates lactic-acid-job.vsk with job j1, which you can write using vibe-sketch input lactic-acid-job.vsk --job j1. Writers use the first conformer only.

Read a refusal

Choose NMR while vibe-qc is selected and press Write inputs. The writer refuses: vibe-qc has no supported NMR shielding task. Change to a supported task before trying again. Do not substitute a different keyword silently.

A refusal is an explicit unsupported request, not a completed input or calculation.

The archive’s refusals.json also records geometry-writer and QCSchema task refusals. In batches, supported species can still produce files while refused species are listed in REFUSED.txt; CLI exit status 3 signals a partial refusal. Check the report before submitting. Unknown job/species/writer names are usage errors, with exit status 2.