User guide

• Molecules
• Basis sets
• Functionals
• MP2 and double hybrids
• Non-mean-field solvers (vibeqc.solvers)
• Composite “3c” methods
• The data_library/ parameter-storage standard
• Effective core potentials (ECPs)
• Implicit solvation (CPCM / COSMO)
• Density fitting (RIJ / RIJK / RIJCOSX)
• Periodic systems
• Crystal lattices
• Slabs and adsorbates
• k-point meshes
• Multi-k periodic SCF
• Ewald summation in periodic systems
• CRYSTAL-style BIPOLE periodic HF and DFT
• Plane-wave Hartree-J via GPW (experimental)
• Periodic-SCF methods: BIPOLE, GDF, GPW / GAPW
• DFT+U (Hubbard correction)
• Relaxed coordinate scans
• SCF convergence
• Smearing (fractional occupations for periodic SCF)
• SCF Fock-build modes
• Initial guesses
• Linear dependence and screening in periodic SCF
• Memory budget
• Settings introspection
• BLAS + LAPACK backend
• ASE integration
• Nudged Elastic Band (NEB)
• External QC codes (ORCA / Psi4 / others)
• External structures (vqfetch)
• Moving from PySCF
• Moving from CRYSTAL
• Moving from ORCA
• Moving from Gaussian
• Experimental reference data (vqfetch reference)
• Input scripts and output files
• Automatic citations
• Post-SCF properties
• Band structure and density of states
• Volumetric data: cube, XSF, and BXSF files
• vibe-view: interactive viewer
• The vq calculation queue
• Running vibe-qc from Jupyter Lab

Reference-style background: each page describes a single concept / API area in depth. Read the tutorials first if you’re new to vibeqc.