Tutorial

Start here if you’ve just installed vibe-qc and want to run something. Each page is a complete worked example — you can copy the code block straight into a Python interpreter.

Fundamentals

• Molecular Hartree-Fock
• Molecular DFT (RKS)
• Open-shell systems (UHF, UKS, UMP2)

Molecular properties & workflows

• Post-SCF properties: charges, bonds, dipole
• Geometry optimisation
• Vibrational frequencies (via ASE)
• Thermodynamics at temperature
• Orbital and density visualisation
• Basis-set convergence

Solids

• Periodic HF on a 1D H chain
• Periodic KS-DFT
• Madelung constants via Ewald summation
• Band structure and density of states

The molecular tutorials use libint’s built-in basis sets (6-31G*, cc-pVDZ, STO-3G) that ship with vibe-qc. The solid-state tutorials use the pob-* basis sets, designed specifically to avoid linear dependencies in periodic calculations.

The “properties & workflows” tutorials use run_job — the high-level entry point that writes .out / .molden / .traj files in one call, matching how classic QC programs work. The fundamentals tutorials use the lower-level drivers (run_rhf, run_rks, …) which give you direct access to result objects.