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The Ghent Quantum Chemistry Package

Getting started

Installing GQCP(y)
Using GQCP(y)

Tutorial

Tutorial
Molecules
Orbital bases
Quantum chemical methods
Quantum chemical models
Common use cases

Examples

Spinor bases
Calculating the RHF dipole moment
UHF SCF
Custom algorithms showcase - CUHF
Overlaps between R/U/GHF
Checking the Hartree-Fock Stability conditions
Following internal instabilities in GHF
ONV path manipulation
Molecular setup
DOCI calculations
OO-DOCI calculations
Molecular FCI calculations
Hubbard calculations
Set up two different domains
AP1roG calculations
CCSD calculations
Calculating the Mulliken population
Setup the basis and the overlap
Non Orthogonal Configuration Interaction
The ipsocentric magnetic inducibility
Calculating integrals over GTOs
Gauge-origin independence for London kinetic integrals
Mean-field calculations in magnetic fields
Mulliken constrained CI calculations

Developer documentation

Getting started
GQCP Style Guide
Introduction for developers
Manipulating ONVs and their addresses
GQCP devops

Miscellaneous

Troubleshooting guide
Academic references
API

Blog posts

GQCP appears in RSDD2020

Search

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By The Ghent Quantum Chemistry Group

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