The Modeling of Molecules Through Computational Methods

Abstract

The computations of molecular properties using the common computational techniques are explained in this chapter. The chapter includes the principle of optimization, specifically mentioning gradient-based methods. Various computational requirements such as geometry optimization, PES, vibrational frequencies, NMR shielding, etc. have been explained in detail. The real essence of computational modeling is exhaustively included in this chapter. We have included a section on comparisons of various modeling techniques; this helps the reader to choose the method for a particular computation. A large number of practice questions are included.