User guide¶
Reference-style background: each page describes a single concept / API area in depth. Read the tutorials first if you’re new to vibe-qc.
Molecular methods
- Molecules
- Basis sets
- Molecular basis-set optimisation
- Molecular naming
- Functionals
- ROHF and ROKS (restricted open-shell SCF)
- MP2 and double hybrids
- CC2, CC3, CCSD, CCSDT, QCISD, and perturbative triples
- DLPNO methods (MP2, CCSD, CCSD(T))
- Non-mean-field solvers (
vibeqc.solvers) - Composite “3c” methods
- Machine-learning interatomic potentials (MACE)
- Semiempirical Methods
- Semiempirical and MACE method comparison
- MSINDO (semiempirical INDO)
- DFT+U (Hubbard correction)
- Effective core potentials (ECPs)
Periodic methods
- Periodic systems
- Crystal lattices
- Slabs and adsorbates
- Green’s-function surface embedding
- k-point meshes
- Multi-k periodic SCF
- Ewald summation in periodic systems
- BIPOLE: Ewald-J-split periodic HF and DFT
- Plane-wave Hartree-J via GPW / GAPW
- Periodic-SCF methods: BIPOLE, GDF, GPW / GAPW
- Periodic JK routes, method-family parity policy
- The cyclic cluster model (CCM)
- χ-CCM / aiccm2026dev-b (experimental)
- AICCM - Γ-CCM, the
aiccm2026dev-aline (experimental) - χ-CCM / aiccm2026dev-b: an independent finite-torus derivation
- χ-CCM / aiccm2026dev-b decisions and open questions
- COOP/COHP: bonding analysis for periodic systems
SCF & convergence
- SCF convergence
- SCF Fock-build modes
- Initial guesses
- Smearing (fractional occupations for periodic SCF)
- Metallic BZ integration: the Gilat-Raubenheimer net
- Linear dependence and screening in periodic SCF
- Density fitting (RIJ / RIJK / RIJCOSX)
- Implicit solvation (CPCM / COSMO)
- Settings introspection
- Memory budget
Workflows & properties
- Relaxed coordinate scans
- Nudged Elastic Band (NEB)
- Molecular dynamics
- Post-SCF properties
- Bond analysis: Wiberg, NPA/NBO, EDA, and orbital entanglement
- Band structure and density of states
- Volumetric data: cube, XSF, and BXSF files
- The
data_library/parameter-storage standard - Experimental reference data (
vqfetch reference) - QTAIM: topological analysis of the electron density
Import & export