Introduction to Computational Chemistry

by Frank Jensen

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.

Genres: Chemistry, Science, Computer Science, Physics, Textbooks

599 pages, Paperback

First published November 13, 1998

Reviews

[John Jaksich · Rating 5 out of 5]

Excellent for the intermediate computational chemist. The text, as with the first edition, challenges the newbie and fills in gaps that the experienced may not be familiar with. Be prepared to recall Physical Chemistry to a level of being comfortable with many body theories of approximation and how statistical mechanics can aid in the computing of Transition State theory. The book makes assumptions that you are able to understand the ins-and-outs of computing geometric equilibrium states with little or no assistance--- thus little is made of them ... other than mentioning the concepts of Potential Energy diagrams of more than one level of theory. In short---physical chemistry is known to scare most students away --- but a good preparation will push away any anxiety... Absolutely...

[Laniraffe · Rating 5 out of 5]

So, I've read many ( and when I say many I mean around 5) introductory computational chemistry books. Being an undergrad who still didn't have a strong background in physical chemistry most of them didn't make much sense to me.

A friend from graduate school sent me this book and I fell in love with it. It is the type of book that builds a bridge between a graduating undergrad and a first year chemistry graduate student.

It really helped me understand the mathematical concepts behind operators, the young modulus density probability, eigenvalues and eigenfunctions. It's just an amazing book.

If I ever teach a course related to this field I will be using one produced by this author.

[Jeffrey Sung · Rating 5 out of 5]

The best quantitative computational chemistry book. Covers all the essentials, and quantitatively, too, including some derivations. Easy to reference, too.

[Jeffrey Olsen · Rating 4 out of 5]

Extremely insightful into my undergraduate research job. I’ve reviewed this many times for basic overviews of computational methodologies.

[Emily · Rating 5 out of 5]

Good stuff on Hartree-Frock theory