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Quantum Chemistry Introductory Material
This introductory note provides a sound basis in quantum chemical theory. It is structured by a brief overview of basic concepts, followed by close scrutiny of the GAMESS computational chemistry package and its applications. The note provides a starting point for the theory behind calculations performed in quantum chemical chemistry; it can be suitable for those new to computational chemistry or for students looking to get a foot in the door as regards practical tools for molecular simulation.
Author(s): Mark S. Gordon
NA Pages 
Introduction to quantum chemistry by Julien Toulouse
This note gives a detailed exposition to quantum chemistry, starting with the quantum mechanics of one electron and extending to systems with two or more electrons. It explains in detail how the principles of quantum mechanics are applied to the description of atoms and molecules, including detailed discussions of the Schrodinger equation and how it can be applied in simple systems. Material offers insight into how quantum chemistry methods evolve when applied to multi-electron systems, and thus is a good springboard for more advanced topics, including molecular orbital theory and electronic structure methods. The note would be especially suitable for those who have started taking quantum chemistry and wish to become familiarized with the foundation of quantum mechanical descriptions of matter.
Author(s): Julien Toulouse
46 Pages
Quantum Chemistry by Mark S. Gordon
This note deals with the basics of quantum chemistry, beginning with introductory theory and methods. It covers the Schrödinger equation, the Hartree-Fock approach, the use of basis sets and pseudopotentials. This, along with more advanced topics such as Density Functional Theory (DFT), multiconfigurational self-consistent field (MCSCF) methods, as well as techniques for performing calculations for excited states, introduces solvation models, and global optimization methods, among other things, and discusses in some detail the GAMESS package in computational chemistry. The book provides a good framework for beginners, while advanced students can find appropriate theoretical backbones to support their practical quantum chemical research.
Author(s): Mark S. Gordon
NA Pages