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Explores quantum chemistry applications, emphasizing the role of electron density in predicting chemical properties and addressing challenges in catalyst design, solar energy conversion, and drug synthesis.
Covers the derivation of Hartree-Fock equations, two-electron integrals, dynamical and static correlation, continuous basis functions, spin contamination, and the coupled cluster method.
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
