{
"cells": [
{
"cell_type": "markdown",
"id": "4b57bc93",
"metadata": {},
"source": [
"# General aspects\n",
"\n",
"In this section we will cover general aspects of electronic structure theory calculations.\n",
"\n",
"- [Orbitals and basis sets](orbitals)
\n",
"An introduction to wave functions for single-electron systems is given.\n",
"- [Many-electron wave functions](slater)
\n",
"An introduction to many-electron wave functions is given.\n",
"- [Operators and matrix elements](operators)
\n",
"An introduction to one- and two-electron operators is given together with a presentation of their associated matrix elements.\n",
"- [Reduced particle densities](reduced_density)
\n",
"One- and two-particle reduced densities are presented and illustrated.\n",
"- [Natural orbitals](natural_orbitals)
\n",
"Natural orbitals for restricted and unrestricted calculations are introduced.\n",
"- [Integrals](integrals)
\n",
"A presentation of a technique to transform integrals in the AO basis to the MO basis as needed for correlated wave function methods.\n",
"- [Electron spin](spin)
\n",
"Definitions of spin operators and a visual illustration of collinear and noncollinear spin densities.\n",
"- [Electron correlation](correlation)
\n",
"Definition of correlation energy and a visual exploration of the effects of electron correlation on one- and two-particle densities.\n",
"- [Dispersion interactions](dispersion)
\n",
"Definition of interaction energy and visual illustration of its association with electron correlation. Dispersion correction by means of $C_6$ coefficients is demonstrated.\n",
"- [Rayleigh–Schrödinger perturbation theory](pt)
\n",
"A presentation of the perturbation theory in a form useful for Møller–Plesset methods.\n",
"- [Second quantization](second_quant)
\n",
"A presentation of the occupation number formalism is given.\n",
"- [Group theory](group_theory)
\n",
"A presentation of group theory its application in chemistry is given."
]
}
],
"metadata": {
"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
}