Quantum chemistry is a part of theoretical chemistry and physical chemistry concerned with the application of quantum physics to chemical problems: type and strength of chemical bonds, compound formation of atoms and molecules, conjugation, resonance, hybridization, aromaticity, the description of the electronic structure of atoms and molecules and the effects on their reactivity etc.

Quantum mechanical studies on atoms are regarded as the boundary line between chemistry and physics and are not necessarily assigned to quantum chemistry.

The basis for most quantum chemical methods is the Schrödinger equation. However, since this can only be solved for very simple systems even within the Born-Oppenheimer approximation, further approximations must be introduced.

Main tools of quantum chemical considerations are mathematical models that approximate methods, density functional theory and mainly computational chemistry.

Below you can find online available information and information sources for quantum chemistry.

## Content, Topics

## Information and data about the element

**Acronyms in Quantum Chemistry**

List of acronyms used in quantum chemistry. University of Basel - Format: PDF

**Overview of Quantum Chemistry**

An Introduction

**Quantum Chemistry in Molecular Modeling**

Lecture notes

## Lecture Notes, Tutorials

**Computational Quantum Chemistry**

Lecture notes on computational chemistry - Format: PDF

**Electronic Structure Theory**

Quantum chemistry notes

**Elementary Quantum Chemistry**

Lecture notes: a brief review of elementary quantum chemistry

**Introductory Quantum Chemistry**

Lecture notes

**Quantum Chemical Methods**

Handouts: computational chemistry

**Quantum Chemistry**

Gerneral Quantum Chemistry Notes

**Quantum Chemistry**

Lecture notes: advanced quantum chemistry - Format: PDF

**Quantum Chemistry**

An introduction - Format: PDF

**Quantum Mechanics**

Lecture notes: theoretical chemistry - Format: PDF

**Quantum Simulations of Complex Many-Body Systems**

From theory to algorithms - Format: PDF

**Quantum Theory I**

Lecture Notes. MIT Open Course Ware

**Quantum Theory II**

Lecture Notes. MIT Open Course Ware

## Methods

**Modern Methods and Algorithms of Quantum Chemistry**

e-Book, NIC Series Volume 3 - Format: PDF

**Modern Methods and Algorithms of Quantum Chemistry Poster Presentations**

e-Book, NIC Series Volume 2 - Format: PDF

**Modern Methods and Algorithms of Quantum Chemistry Proceedings**

e-Book, NIC Series Volume 1 - Format: PDF

## Partial Information

**History of Quantum Chemistry**

Little stories and annotations in and around early (Semiempirical) Quantum Chemistry

**History of Quantum Chemistry**

Some History and Some Philosophy concerning Early Quantum Chemistry

## Special Information

**Gallery of Quantum Chemistry and Electronic Structure Studies**

Diels-Alder Reaction MPEGs. CALTECH, USA

**Photochemical Hydrogen Tunneling**

... in Acridine Doped Fluorene Single Crystals. Measurement of pressure and temperature dependence of the reaction rate

**Solving the Quantum Chemistry Equations ...**

... and High-Temperature-Superconductivity Problem. Article

## Software and Programs

**Aces III**

... is a program product of the Quantum Theory Project. University of Florida

**CASTEP**

... is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules

**ChemShell**

... is a computational chemistry environment, based on the Tcl interpreter. While it supports standard quantum chemical or force field calculations, its main strength lies in hybrid QM/MM calculations. The concept is to leave the time-consuming energy evaluation to external specialised codes, while ChemShell takes over the communication and data handling

**Columbus**

... is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules

**Dalton**

... is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory

**DeMon**

A software package for density functional theory (DFT) calculations

**DGAUSS**

Computational chemistry package

**Dirac Program Package Homepage**

... is a FORTRAN (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian

**Dmol**

... is a unique, accurate, and reliable density functional theory (DFT) quantum mechanical code for research in the chemicals and pharmaceutical industries

**GAMESS**

The General Atomic and Molecular Electronic Structure System (GAMESS) is an ab-initio quantum chemistry code

**GAUSSIAN**

Gaussian 03 is the latest in the Gaussian series of electronic structure programs. Gaussian 03 is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest

**Gaussian Basis Set Order Form**

... allows you to extract Gaussian basis sets, and any related effective core potentials, from the Molecular Science Research Center's Basis Set Library

**Jaguar**

... is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems, making it the most practical quantum mechanical tool for solving real-world problems

**MOLCAS**

... is a research product and it is used as a platform by the Lund quantum chemistry group in their work to develop new and improved computational tools in quantum chemistry

**MOLPRO**

Quantum chemistry package. Molpro is a complete system of ab initio programs for molecular electronic structure calculations

**MOLSCAT**

... is a code for quantum mechanical (coupled channel) solution of the nonreactive molecular scattering problem

**MPQC**

... is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation

**NWChem**

... is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters

**OC++**

... is a Linear Scaling Quantum Chemistry software based on the Divide and conquer method

**Psi 4**

The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules

**PyQuante**

... is an open-source suite of programs for developing quantum chemistry

**Q-Chem**

... is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods

**Siesta**

... is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids

**Spartan**

... is an "Electronic Model Kit". Making use of computer technology, SpartanModel replaces the "plastic models" used by past generations of organic chemistry students, and extends the utility of molecular models in chemistry education

**Turbomole**

... is a powerful Quantum Chemistry (QC) program package

## Journals

**International Journal of Quantum Chemistry**

The Journal wishes to take an active role in promoting interaction between the quantum and statistical mechanical sub-disciplines of chemical physics. Wiley-Interscience

**Quantum World**

Current reports. New Scientist

## Dissertations

**Novel Methods for Large Molecules in Quantum Chemistry**

Dissertation, 1999. Trinity College

## News Archive

**Quantum Chemistry on a Quantum Computer**

Quantum computer calculates exact energy of molecular hydrogen. Groundbreaking approach could impact fields from cryptography to materials science

**Seeing the Quantum in Chemistry**

JILA scientists control chemical reactions of ultracold molecules

## Research facilities and departments

**Center for Computational Quantum Chemistry**

CCQC. University of Georgia, USA

## Organisations

**WATOC**

The World Association of Theoretically Oriented Chemists

**Last update: **11.02.2020.

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