Quantum Chemistry

Information resources on quantum chemistry.


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 etc.

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:


Current Articles
Information and data about the element
Lecture Notes, Tutorials
Methods
Partial Information
Special Information
Software and Programs
Journals
Dissertations
Research facilities and departments
Organisations



Current Articles


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



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 Chemistry
Gerneral Quantum Chemistry Notes

Quantum Chemistry
An introduction - Format: PDF

Quantum Chemistry
Lecture notes: advanced quantum chemistry - 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



Research facilities and departments


Center for Computational Quantum Chemistry
CCQC. University of Georgia, USA



Organisations


WATOC
The World Association of Theoretically Oriented Chemists




Related Books and Scientific Literature: Quantum Chemistry


Book recommendation

Ira N. Levine

Quantum Chemistry

Integrating many new computer-oriented examples and problems throughout, this modern introduction to quantum chemistry covers quantum mechanics, atomic structure, and molecular electronics, and clearly demonstrates the usefulness and limitations of current quantum-mechanical methods for the calculation of molecular properties.Covers such areas as the Schrödinger Equation, harmonic oscillator, angular momentum, hydrogen atom, theorems of quantum mechanics, electron spin and the Pauli Principle, the Virial Theorem and the Hellmann-Feynman Theorem, and more. Contains solid presentations of the mathematics needed for quantum chemistry, clearly explaining difficult or subtle points in detail. Offers full, step-by-step examinations of derivations that are easy to follow and understand. Offers comprehensive coverage of recent, revolutionary advances in modern quantum-chemistry methods for calculating molecular electronic structure, including the ab initio and semiempirical methods for molecular calculations. Now integrates over 500 problems throughout, with a substantial increase in the amount of computer applications, and fully updated discussions of molecular electronic structure calculations.

For professionals in all branches of chemistry.

Prentice Hall; 2008


Book recommendation

Kenneth G. Dyall, Knut Faegri

Introduction to Relativistic Quantum Chemistry

This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.

Oxford University Press; 2007





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Last update 16.11.2016

Keywords: Quantum, chemistry, basics, information, theory, education, research





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