Basis set development

vibe-qc ships production tooling for designing, optimising, and verifying Gaussian basis sets, from molecular re-parametrisation to full periodic library construction. This section collects the developer-facing documentation for the basis-set toolchain.

User guides

• Optimising a basis set with vibe-qc (molecular)

Design documents

• Design proposal, analytic SCF-energy gradient w.r.t. basis parameters
• Periodic (k-point) analytic basis-parameter gradient: design / scoping
• basissetdev, long-running plan
• Goal 4, Basis-set optimisation engine
• Goal 8, mpei-TZVP: a Hartree-Fock-optimized basis set
• Stage 0 Implementation Plan, vibe-basis

Verification & review

• pob-* basis-set verification report
• Basis Sets in Quantum Chemistry: A Practical Survey for vibe-qc
• Periodic-method requirements from basissetdev
• Generating and reviewing the bundled basis library
• Basis-set library roadmap

Handovers

• HANDOVER_BASISSETDEV_2026-05-14, the original basissetdev kick-off handover.

• HANDOVER_BASISSETDEV_2026-05-22, progress and next-step update.

• HANDOVER_DOCS_LIBECPINT, ECP integration status.

• HANDOVER_VQ_BASIS_COMPARISON, vq-based basis comparison workflow.

See also

• Basis sets, the bundled basis library.

• Basis optimisation, the in-process molecular optimiser user guide.

• examples/molecular/optimize_basis_h2o_pbe.py, the runnable molecular optimisation example.