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Laboratory Of Computational Chemistry
This note covers the following topics: Semi-empirical calculation methods, elementary quantum chemistry, The Hartree-Fock Theory, relativistic theory of electronic structure, Semi-empirical calculation methods, The calculation of integrals, Electronic correlation processing: The interaction of configurations, The theory of perturbation, Coupled clusters, The renormalization group of the density matrix.
Author(s): University of Fribourg
NA Pages 
Introduction to Computational Chemistry and the working environment
PDF This is an introductory overview of computational chemistry. Here, emphases are on applications and on the nature of the working environment. Some important topics covered here are: Molecular potential energy and a few techniques to build molecular structures graphically. The material is designed to familiarize students and researchers with a few of the foundational concepts of computational chemistry, showing how computational tools can model and predict molecular behaviors. This resource explains the theoretical underpinnings and practice of molecular simulations with a view to improving understanding about the application of computational methods in different contexts in chemistry.
Author(s): NA
274 Pages
Computation, Simulation, and Theory in Chemistry
It's a free online resource from the University of Utah, that covers all the fundamental and advanced topics in computational chemistry-from Schrödinger equation to time-dependent methods in spectroscopy. The material discusses molecular dynamics and quantum-based theories applicable to condensed matter, giving insight to the ways of behaviors of stressed out metals, so it covers all aspects: the students will come to a genuine understanding of modern electronic structure methods. By combining the theory with practical applications, this helps aspiring chemists shape their knowledge and skills.
Author(s): University of Utah
NA Pages