---
product_id: 1698897
title: "Molecular Electronic-Structure Theory"
price: "€ 213.12"
currency: EUR
in_stock: true
reviews_count: 13
url: https://www.desertcart.at/products/1698897-molecular-electronic-structure-theory
store_origin: AT
region: Austria
---

# Molecular Electronic-Structure Theory

**Price:** € 213.12
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- **What is this?** Molecular Electronic-Structure Theory
- **How much does it cost?** € 213.12 with free shipping
- **Is it available?** Yes, in stock and ready to ship
- **Where can I buy it?** [www.desertcart.at](https://www.desertcart.at/products/1698897-molecular-electronic-structure-theory)

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## Description

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Review: Molecular Electronic Structure Calculations(Quantum Chemistry) - You must have at least 2-quarters Quantum Mechanics courses>And good knowledge of Quantum Chemistry Background. This is a graduate level text book. I enjoying the materials in the book very much.
Review: One of a Kind in QM/QFT chem applications - For a text this thorough and updated, I'd expect a price tag of $150 US or more. It is still not cheap and as a recent edition there are few used ones around, but is a wonderful value for the price given its uniqueness. And don't wait for used copies-- despite the publisher's hype this is NOT an undergrad level text, so those who do buy this will likely end up keeping it as a very fine reference (1,000 pages!) to refer to again and again as their doctoral studies, research, and applications proceed. There is moderately good attention paid to pedagogics, but the examples, problems, etc. are far better in reality than a text designed for teaching alone-- they take a "research-reality" approach and give many practical aspects of solutions, including bootstrap methods and shortcuts that get you there but certainly aren't the simpler "mathematical rigor" examples other authors choose for their examples to frankly look smart. Many of these examples show the really tough (as in no apparent solution) things we run into daily in molecular structure, which force us to apply messier numerical methods, sieves, brute force and other tricks, as well as much newer algorithms. The really cool thing about the whole relatively recent (10 years) trend of applying QM an QF techniques to both structure and function problems in molecular and physical chem are the many new tools now available since the particle guys get so many grants!!! These include path integrals, looking at structural elements as operators, not just geometry, new energy and state/structure calcs, perturbation techniques, new statistical methods, and much more. The text/reference is VERY up to date with code, modeling sims, programs, the most recent "named" algorithms, etc. as well as detailed equation applications and examples, INCLUDING Octave/MatLab- ready sequences you can apply more widely (not that 1,000 pages of densely packed formulas is not broad enough!). An interesting aside is that, unlike a pure "text," there also is original research and equation applications not found either in citations, journals or other texts yet. You can search these on all the databases and pubs-- the authors pull back the curtain on techniques that are state of the art right now, and being practically used in research where intermediate results are too busy to publish every detail vs. the bigger picture. Highly recommended both to extend your toolkit, as an outstanding reference, and as a grad text. If you're undergrad (Senior), it is worth the investment if you are going on to specialize in this application, but I doubt there will be many undergrad classes (maybe an AP lab or seminar?) given on these advanced topics. The professor herself/himself would probably rather keep it!!! I've also error checked with about 60% sampling, and the math is very tight and error free. Authors assume working knowledge of some notation you'd probably explain more thoroughly to undergrads but not grads, like sudden jumps from functions to polynomial generation without the "why", switches in notation between integral and matrix, assumed knowledge of QM constants (more explanation given of QFT constants), a LOT of exponential/ log and trig notation, and of course assumption of previous work with Lagrangians, Laplacians, Gaussians, Fouriers, Monte Carlo, oscillators, Yang-Mills and other gauges, etc. Library Picks reviews only for the benefit of desertcart shoppers and has nothing to do with desertcart, the authors, manufacturers or publishers of the items we review. We always buy the items we review for the sake of objectivity, and although we search for gems, are not shy about trashing an item if it's a waste of time or money for desertcart shoppers. If the reviewer identifies herself, her job or her field, it is only as a point of reference to help you gauge the background and any biases.

## Features

- Used Book in Good Condition

## Technical Specifications

| Specification | Value |
|---------------|-------|
| Best Sellers Rank | #240,708 in Books ( See Top 100 in Books ) #12 in Physical & Theoretical Chemistry (Books) #70 in Chemistry (Books) |
| Customer Reviews | 4.9 out of 5 stars 43 Reviews |

## Images

![Molecular Electronic-Structure Theory - Image 1](https://m.media-amazon.com/images/I/81U2CctFkkL.jpg)

## Customer Reviews

### ⭐⭐⭐⭐⭐ Molecular Electronic Structure Calculations(Quantum Chemistry)
*by K***. on January 20, 2026*

You must have at least 2-quarters Quantum Mechanics courses>And good knowledge of Quantum Chemistry Background. This is a graduate level text book. I enjoying the materials in the book very much.

### ⭐⭐⭐⭐⭐ One of a Kind in QM/QFT chem applications
*by P***Z on May 14, 2013*

For a text this thorough and updated, I'd expect a price tag of $150 US or more. It is still not cheap and as a recent edition there are few used ones around, but is a wonderful value for the price given its uniqueness. And don't wait for used copies-- despite the publisher's hype this is NOT an undergrad level text, so those who do buy this will likely end up keeping it as a very fine reference (1,000 pages!) to refer to again and again as their doctoral studies, research, and applications proceed. There is moderately good attention paid to pedagogics, but the examples, problems, etc. are far better in reality than a text designed for teaching alone-- they take a "research-reality" approach and give many practical aspects of solutions, including bootstrap methods and shortcuts that get you there but certainly aren't the simpler "mathematical rigor" examples other authors choose for their examples to frankly look smart. Many of these examples show the really tough (as in no apparent solution) things we run into daily in molecular structure, which force us to apply messier numerical methods, sieves, brute force and other tricks, as well as much newer algorithms. The really cool thing about the whole relatively recent (10 years) trend of applying QM an QF techniques to both structure and function problems in molecular and physical chem are the many new tools now available since the particle guys get so many grants!!! These include path integrals, looking at structural elements as operators, not just geometry, new energy and state/structure calcs, perturbation techniques, new statistical methods, and much more. The text/reference is VERY up to date with code, modeling sims, programs, the most recent "named" algorithms, etc. as well as detailed equation applications and examples, INCLUDING Octave/MatLab- ready sequences you can apply more widely (not that 1,000 pages of densely packed formulas is not broad enough!). An interesting aside is that, unlike a pure "text," there also is original research and equation applications not found either in citations, journals or other texts yet. You can search these on all the databases and pubs-- the authors pull back the curtain on techniques that are state of the art right now, and being practically used in research where intermediate results are too busy to publish every detail vs. the bigger picture. Highly recommended both to extend your toolkit, as an outstanding reference, and as a grad text. If you're undergrad (Senior), it is worth the investment if you are going on to specialize in this application, but I doubt there will be many undergrad classes (maybe an AP lab or seminar?) given on these advanced topics. The professor herself/himself would probably rather keep it!!! I've also error checked with about 60% sampling, and the math is very tight and error free. Authors assume working knowledge of some notation you'd probably explain more thoroughly to undergrads but not grads, like sudden jumps from functions to polynomial generation without the "why", switches in notation between integral and matrix, assumed knowledge of QM constants (more explanation given of QFT constants), a LOT of exponential/ log and trig notation, and of course assumption of previous work with Lagrangians, Laplacians, Gaussians, Fouriers, Monte Carlo, oscillators, Yang-Mills and other gauges, etc. Library Picks reviews only for the benefit of Amazon shoppers and has nothing to do with Amazon, the authors, manufacturers or publishers of the items we review. We always buy the items we review for the sake of objectivity, and although we search for gems, are not shy about trashing an item if it's a waste of time or money for Amazon shoppers. If the reviewer identifies herself, her job or her field, it is only as a point of reference to help you gauge the background and any biases.

### ⭐⭐⭐⭐⭐ Amazingly complete
*by J***R on April 2, 2023*

If you're considering buying this book, you already know why you would. This is a textbook at the Bible level of theory. It provides conceptual answers to questions I didn't know I had. Very complete. The provided benchmarks really help to consolidate new theory and gives the book an "ongoing discussion" feeling, rather than a list of formalism and tools.

## Frequently Bought Together

- Molecular Electronic-Structure Theory
- Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Books on Chemistry)
- Essentials of Computational Chemistry: Theories and Models

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---

*Product available on Desertcart Austria*
*Store origin: AT*
*Last updated: 2026-06-03*