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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 
Quantum Chemistry for Large Systems by Elias Rudberg
This note presents advanced methods in quantum chemistry. Large systems are of particular interest and serve to focus on Hartree-Fock theory and Density Functional Theory with a notable selection of practical techniques for integral evaluation and matrix construction. The Coulomb and exchange matrices are constructed, density matrices purify, and large data sets necessary for quantum chemistry calculations are stored and manipulated. The book gives insight into the problems of large quantum chemistry calculations and presents the computational techniques developed to overcome these problems, making it a most valuable aid to researchers concerned with large molecular systems or with computational chemistry.
Author(s): Elias Rudberg
68 Pages
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