Computational chemistry : a practical guide for applying techniques to real world problems / David C. Young.

Includes index.

Includes bibliographical references and index.

Basic topics -- Fundamental principles -- Ab initio methods -- Semiempirical methods -- Density functional theory -- Molecular mechanics -- Molecular dynamics and Monto Carlo simulations -- Predicting molecular geometry -- Constructing a Z-matrix -- Using existing basis sets -- Molecular vibrations -- Population analysis -- Other chemical properties -- Importance of symmetry -- Efficient use of computer resources -- How to conduct a computational research project -- Advanced topics -- Finding transition structures -- Reaction coordinates -- Reaction rates -- Potential energy surfaces -- Conformation searching -- Fixing self-consistent field convergence problems -- QM/MM -- Solvation -- Electronic excited states -- Size consistency -- Spin contamination -- Basis of customization -- Force field customization -- Structure-property relationships -- Computing NMR chemical shifts -- Nonlinear optical properties -- Relativistic effects -- Band structures -- Mesoscale methods -- Synthesis route prediction -- Applications -- Computational chemist's view of the periodic table -- Biomolecules -- Simulating liquids -- Polymers -- Solids and surfaces.