Research work · 2000
Computational chemistry
Computers in Chemistry
Abstract
This chapter focuses on computational chemistry, which is explained as using computers to calculate chemistry, such as molecular properties, reaction rate, fundamental properties of a system, or theoretical models as basis for calculating other properties. It stresses how computational chemistry has become an important branch of chemistry as the power of computers increases with faster and more complex calculations. The chapter also discusses program packages which have been developed to allow non-programmers to perform complex calculations. The chapter describes two different forms of packages: ones that are designed for a particular application and others which are more general in nature. It discusses the Gaussian commercial package, which is used to calculate molecular parameters from a theoretical basis, as an example of the former.