Computational Chemistry book provides a comprehensive account of the fundamental principles under-lying 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.
Suitable for students and researchers entering the field of computational chemistry, it is also an essential reference for procedures commonly cited in computational chemistry literature. No prior Knowledge of concepts specific to computational chemistry is necessary, although some understanding of introductory quantum mechanics and elementary mathematics is assumed.
