Tutorial

GQCP naturally uses an object-oriented programming style in order to convey quantum chemical concepts into source code. In the following tutorial, we assume that you have imported GQCP, either through its Python bindings

import gqcpy
import numpy as np

or by directly linking to its C++ core

#include <gqcp.hpp>

We will first discuss how to create molecules and a corresponding orbital basis, after which we will introduce quantum chemical methods that can be used.