Reddit reviews Quantum Chemistry (6th Edition)

Why fuck around?

http://www.amazon.com/Quantum-Chemistry-6th-Ira-Levine/dp/0136131069/

Frank Jensen's Introduction to Computational Chemistry is, in my opinion, one of the best books out there for computational chemistry. Jensen's book does a great job introducing the concepts and equations in a way that doesn't feel like you need years of background in math and physics to understand. This book lived on my desk while I was in grad school. From what I've seen, most university libraries have a copy of it in their collection.

There are books out there that go into far more detail about the various methods and give detailed mathematical proofs, like Ira Levine's Quantum Chemistry, but those are very dense and, even as someone with a PhD in the field, intimidating.

For computational chemistry:

You will need to have a solid understanding of Quantum Chemistry. The two commonly used books for this is the following...

Quantum Chemistry: 6th ed. by Levine

Modern Quantum Chemistry by Szabo.

Honestly don't worry too much about the newest edition of Levine. I've been using the 5th edition and not much has changed. Szabo is published by Dover so its dirt cheap.

For actual computational chemistry, Cramer does a decent job.