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Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.
Índice: Preface to the First Edition. Preface to the Second Edition. 1 Introduction. 1.1 Fundamental Issues. 1.2 Describing the System. 1.3 Fundamental Forces. 1.4 The Dynamical Equation. 1.5 Solving the Dynamical Equation. 1.6 Separation of Variables. 1.7 Classical Mechanics. 1.8 Quantum Mechanics. 1.9 Chemistry. 2 Force Field Methods. 2.1 Introduction. 2.2 The Force Field Energy. 2.3 Force Field Parameterization. 2.4 Differences in Force Fields. 2.5 Computational Considerations.Etc...