{
"cells": [
{
"cell_type": "markdown",
"id": "89699d9b-91b7-4f94-9531-752e5e519db3",
"metadata": {},
"source": [
"# Hartree--Fock\n",
"\n",
"With the state of the system being described by a single Slater determinant, the Hartree--Fock (HF) wave function is given as that which minimizes the electronic energy in a variational sense with respect to variations in the spin orbitals. It represents a cornerstone in quantum chemistry and provides total electronic energies that are within 1% of the exact results and a wide range of molecular properties that are within 5–10% accuracy. Moreover, the Hartree--Fock method serves as starting points for the formulation of many other, more accurate, wave function methods as well as the [Kohn–Sham](kohn-sham) formulation of density functional theory.\n",
"\n",
"In this section, we will discuss:\n",
"- The [theory](hf_theory) underlying the Hartree--Fock method, as well as many other methods in quantum chemistry\n",
"- The implementation of a [self-consistent field](hf_scf) procedure\n",
"- An [example](hf_example) of how to use the HF implementation in VeloxChem, as well as visualizing molecular orbitals"
]
}
],
"metadata": {
"celltoolbar": "Tags",
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.10.9"
}
},
"nbformat": 4,
"nbformat_minor": 5
}