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This document provides an introduction to molecular orbital theory and semi-empirical molecular orbital calculations. It discusses the levels of calculation from classical to quantum mechanics. Semi-empirical methods are less computationally demanding than ab initio methods but less accurate. The document outlines the approximations used in molecular orbital theory calculations like the Born-Oppenheimer, Hartree-Fock, and linear combination of atomic orbitals approximations. It also discusses basis sets, co

Author

vellarine

Language

EN