# Hartree-Fock / Szabo & Ostlund book

• I
• compchemrulez
In summary, the conversation discusses questions and clarifications about Hartree-Fock theory and the book "Modern Quantum Chemistry" by Attila Szabo and Neil S. Ostlund. The forum is suggested as a place to seek help, but one member shares their personal experience with implementing a project related to the book. The project covers various topics such as restricted and unrestricted HF, CC and CI, and Moller-Plesset perturbation theory.
compchemrulez
TL;DR Summary
Hartree-Fock Szabo Ostlund book
Hello everyone,

I have a large number of questions pertaining to Hartree-Fock theory, as well some things I need clarified as I go through the book,

### "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory"​

by Attila Szabo and Neil S. Ostlund. Is this the correct forum to post in? I hope this is a book many of you will be familiar with, I need a lifeline!

Hi!
Let's say that, some 20 years ago, I was familiar with it.

Demystifier
I won't answer questions, as I seldom visit the forum, but I think the best way of understanding is to actually implement a project. I did something like that: https://github.com/aromanro/HartreeFock I think it touches everything in that book except (for now) the chapter on Green's functions. Restricted & unrestricted HF (both self-consistent and DIIS), CC & CI, Moller-Plesset preturbation theory and even more than the books covers, as it contains info only on solving the simplest Gaussian integrals.

I also have a python repository with simpler (restricted HF only, simple spherical orbitals applied on H, He, H2 stuff like that).

## 1. What is the Hartree-Fock method?

The Hartree-Fock method is a mathematical approach used in quantum chemistry to approximate the behavior of many-electron systems. It is based on the assumption that the wavefunction of a system can be written as a single Slater determinant, which is a mathematical representation of the distribution of electrons in the system.

## 2. What is the significance of the Szabo & Ostlund book?

The Szabo & Ostlund book, "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory," is a widely-used textbook in the field of quantum chemistry. It presents a comprehensive and rigorous treatment of the Hartree-Fock method and other advanced electronic structure theories.

## 3. What is the role of the Hartree-Fock method in quantum chemistry?

The Hartree-Fock method is one of the most important and widely-used methods in quantum chemistry. It is used to calculate the electronic structure of molecules, which is essential for understanding their chemical properties and reactivity. It is also used as a starting point for more advanced methods that take into account electron correlation effects.

## 4. How does the Hartree-Fock method work?

The Hartree-Fock method involves solving a set of mathematical equations, known as the Hartree-Fock equations, to obtain the best approximation of the wavefunction for a given system. This involves iteratively calculating the electronic energy and adjusting the wavefunction until it converges to the lowest possible energy state.

## 5. What are some limitations of the Hartree-Fock method?

The Hartree-Fock method has several limitations, including the neglect of electron correlation effects, which can be significant in some systems. It also assumes that the electron density is spherically symmetric, which is not always the case. Additionally, it can become computationally expensive for larger systems, making it less practical for studying complex molecules.

• Atomic and Condensed Matter
Replies
9
Views
1K
• Atomic and Condensed Matter
Replies
9
Views
796
• New Member Introductions
Replies
2
Views
108
• Atomic and Condensed Matter
Replies
4
Views
2K
• Science and Math Textbooks
Replies
1
Views
859
• Science and Math Textbooks
Replies
1
Views
4K
• General Discussion
Replies
3
Views
573
• Science and Math Textbooks
Replies
1
Views
3K
• Quantum Physics
Replies
2
Views
1K
• Quantum Physics
Replies
1
Views
1K