Tutorial

These tutorials double as a course in computational quantum chemistry. If you are new to vibe-qc or to the field, start with the Introduction for the background, the molecular/periodic split, and the learning path; otherwise work down from wherever you like. Nearly every page is a complete worked example you can paste straight into a Python interpreter; the few conceptual pages say so in their first paragraph. Every method page states the status label of what it runs (production, preview, experimental or gated) in the vocabulary of Methods: theory and status.

Choose a learning path

You do not have to read all of the tutorials. Pick the path that matches the calculation you want to perform, and use the user guide when you need a reference table rather than a lesson. If you are choosing between methods, Methods: theory and status summarises every family with its equations and its status label, and links back to the tutorial that derives it.

Path

Read in order

You will finish able to…

First calculation, about 45 minutes

Introduction -> Planning -> Molecular HF -> Molecular DFT

choose a model, run an SCF calculation, and judge convergence

Molecular structure and properties

Molecular HF -> Geometry optimization -> Vibrations -> Thermodynamics

move from an electronic energy to an optimized, characterized structure

Correlated molecular energies

Basis convergence -> RI-MP2 -> CCSD(T) -> DLPNO

choose a correlation hierarchy and track its cost and approximations

Periodic materials

Periodic HF -> Bloch and k-points -> Periodic DFT -> Method routes

construct a crystal calculation and converge its sampling and Coulomb route

Converging a calculation

DFT grid convergence -> Lattice-cutoff convergence -> Symmetry-reduced k meshes

know which numerical knob limits a molecular or periodic energy and how far to push it

Correlation on crystals

DLPNO -> Bloch and k-points -> DLPNO-CCSD(T) on a crystal

run coupled-cluster correlation per cell and read its finite-size behaviour

Inside the SCF

Second-order SCF -> Eigensolvers and operators

understand the eigensolvers, their diagnostics and their refusals

Results and visualization

QVF format -> vibe-view setup -> Viewer walkthrough

inspect, compare, export, and archive results

Portable molecular inputs and results

Molecular HF -> QCSchema interchange

exchange a molecule and calculation result as JSON and check it against a literature energy

Wavefunction exchange

TREXIO molecular exchange -> CI and periodic TREXIO

export, inspect, convert and restart wavefunctions while retaining default QVF output

Remote operation

Parallel execution -> vq remote jobs -> Reference outputs

submit, monitor, fetch, and preserve remote calculations

Molecular path

Start with the foundations section, then choose properties, accuracy, or correlation. Read Direct SCF or in-core integrals? before using a large molecular basis: basis growth affects memory much faster than atom count alone suggests.

Periodic path

Read the four periodic foundations pages before choosing GDF, BIPOLE, GPW, GAPW, or CCM. A periodic calculation adds lattice sums, k-point sampling, dimensionality, and basis linear-dependence questions that do not occur in an isolated molecule.

What every tutorial tells you

A complete tutorial should answer five questions: what physical problem is being solved, which approximations enter, how to run it, what successful output looks like, and what to test before trusting the result. When you only need option names and defaults, jump to the user guide or keyword index.

For downloadable inputs, full logs, QVF archives, and vibe-view captures, see reference outputs and the full example-output catalog. The catalog includes the curated chi-CCM-B periodic QVF validation fixtures for checking finite-BvK cells, torus-aligned grids, and Wannier-centre overlays.

Introduction

Molecular: foundations

Molecular: properties & workflows

Molecular: methods & accuracy

Molecular: correlation & fast methods

Periodic: foundations

Periodic: the cyclic cluster model

Periodic: methods

Periodic: electronic structure

Periodic: basis & real systems

Periodic: phenomena, convergence & visualization

Operations

Visualization tutorials moved

The QVF and vibe-view tutorials (the file format, job containers, adopting QVF in your own code, the browser walkthrough, terminal mode, the full vibe-view feature tour, and MolTUI) now live together in QVF and vibe-view, alongside the matching reference pages and the format toolkit. The tutorial pages themselves did not move; only their place in the navigation did.

New to vibe-qc or to the field? The Introduction lays out the background, the molecular and periodic tracks, and how to run these examples. The molecular tutorials use the built-in basis sets (STO-3G, 6-31G*, cc-pVDZ) that ship with vibe-qc; the periodic tutorials use the pob-* basis sets designed to avoid linear dependence in crystals.