Reddit reviews Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Books on Chemistry)

If you are looking for a project for you and a programming friend to work on, the I suggest to you "Modern Quantum Chemistry" by Szabo and Ostlund. It isn't really modern any more, but it teaches you the fundamentals of setting up a Hartree-Fock calculation, which is a good "character building" exercise for a computational chemist. There is even a sample program in the back of the book (it is in Fortran). I'd recommend you and your friend port it over to C (or some other language that is familiar to one of you), as a project. The book can be had for ~$15 http://www.amazon.com/Modern-Quantum-Chemistry-Introduction-Electronic/dp/0486691861

To get into quantum chemistry(wavefunction based, non-DFT), I can recommend:

Modern Quantum Chemistry It is quite old (and is missing most of the modern methods and going in depth on some outdated methods) but explains the basics better than any other resource I have found.

And the Slides from Klopper et al. :

chapter 1

chapter 2

chapter 3

chapter 4

chapter 5

chapter 6

chapter 7

I believe you will find, that your program is not a good fit for most problems in quantum chemistry.

If you've a mathematical bent, Szabo and Ostlund gives a good overview of modern quantum chemistry. Less than $15, and much more readable than most quantum books out there (I'm looking at you, Atkins)

Learning programming is good. C++ is always a good language to know (and you more or less get C as a bonus) Structured/Object-Oriented programming languages are all fairly similar (and constitute all the most used ones) Basically it's more important to learn to program than which language, as learning another language is relatively easy once you understand the concepts well. In this day and age, knowing programming is good for anyone in science, anyhow. Some basic course on numerical methods (i.e. solving math problems on computers) would be a good idea too.

As it were, a lot of stuff is still written in Fortran though (in particular in QC), which is rather ancient as far as programming languages go. But it's probably better to learn a modern language before learning Fortran (which, compared to C++ is mostly a subset, akin to C).

Jensen's book (which cyrus linked to) is a pretty good introductory overview of the field. Levine's "Quantum chemistry" is introductory and still relatively broad, but a bit more in-depth book on QC in particular. I'm also partial to Piela's book, which I like for being rather conceptual and descriptive rather than formula-laden. Koch's DFT book is a good one on DFT in particular. Parr and Yang is the polar opposite - very mathematical, but something of a 'bible' for anyone who wants to get into the actual method development side of stuff, although not for the faint-hearted. Szabo and Ostlund is still popular, but IMO dated and not as useful as newer books. It's also relatively mathematical. Helgaker's tome, a more advanced book, is one of few that actually goes into some detail about the computational methods used. (With QC, you could read most of the books above and still be fairly clueless about how to actually write a program to do anything other than the most basic Hartree-Fock calculation)

Although pricey, I liked McQuarrie's book on thermodynamics a lot. It's all you'd need in that area to get you from undergrad to grad level.

If you intend to go into the QC side of theo-chem, learning as much math and quantum as possible is recommended. (although relativistic quantum mech and QFT would be strictly voluntary) How much you'll need depends on what you want to do though; MM/MD methods are theoretically/mathematically a lot simpler than QC methods, and if you're more into 'applied' QC rather than method development, there's less need to know about the fine details, too. But it's good to keep your options open, and lacking the necessary maths skills is certainly a barrier-to-entry for theochem. In particular for those from chemistry backgrounds, who typically have studied less math.

(I was a chemistry undergrad, but I took all the physics students' maths courses. So I can attest to both having had use of most of it, and that it certainly helped me get into grad school.)

https://www.amazon.com/Modern-Quantum-Chemistry-Introduction-Electronic/dp/0486691861

I'm in chemistry, this is what I recommend to everybody doing q. chem. It explains things in a pretty understandable way imo. Also it's cheap

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.

The Hartree-Fock method builds molecular orbitals for a given molecule out of atomic orbitals of a given basis set. Depending on how much calculus you know, this project may be difficult, as it is more appropriate for a 3rd year university student. If you're still interested though, these two books and ppt should help:
linus pauling
Attila Szabo
An Introduction to Quantum Chemistry

Another idea you guys could look into is researching the chemistry of semiconductors in computer chips, how semiconductors work, and possibly look into the future of quantum computing (if there is one).

Sorry to take so long to get back to you.

Personally I make a distinction between scripting and programming that doesn't really exist but highlights the differences I guess. I consider myself to be scripting if I am connecting programs together by manipulating input and output data. There is lots of regular expression pain and trial-and-error involved in this and I have hated it since my first day of research when I had to write a perl script to extract the energies from thousands of gaussian runs. I appreciate it, but I despise it in equal measure. Programming I love, and I consider this to be implementing a solution to a physical problem in a stricter language and trying to optimise the solution. I've done a lot of this in fortran and java (I much prefer java after a steep learning curve from procedural to OOP). I love the initial math and understanding, the planning, the implementing and seeing the results. Debugging is as much of a pain as scripting, but I've found the more code I write the less stupid mistakes I make and I know what to look for given certain error messages. If I could just do scientific programming I would, but sadly that's not realistic. When you get to do it it's great though.

The maths for comp chem is very similar to the maths used by all the physical sciences and engineering. My go to reference is Arfken but there are others out there. The table of contents at least will give you a good idea of appropriate topics. Your university library will definitely have a selection of lower-level books with more detail that you can build from. I find for learning maths it's best to get every book available and decide which one suits you best. It can be very personal and when you find a book by someone who thinks about the concepts similarly to you it is so much easier.
For learning programming, there are usually tutorials online that will suffice. I have used O'Reilly books with good results. I'd recommend that you follow the tutorials as if you need all of the functionality, even when you know you won't. Otherwise you get holes in your knowledge that can be hard to close later on. It is good supplementary exercise to find a method in a comp chem book, then try to implement it (using google when you get stuck). My favourite algorithms book is Numerical Recipes - there are older fortran versions out there too. It contains a huge amount of detailed practical information and is geared directly at computational science. It has good explanations of math concepts too.

For the actual chemistry, I learned a lot from Jensen's book and Leach's book. I have heard good things about this one too, but I think it's more advanced. For Quantum, there is always Szabo & Ostlund which has code you can refer to, as well as Levine. I am slightly divorced from the QM side of things so I don't have many other recommendations in that area. For statistical mechanics it starts and ends with McQuarrie for me. I have not had to understand much of it in my career so far though. I can also recommend the Oxford Primers series. They're cheap and make solid introductions/refreshers. I saw in another comment you are interested potentially in enzymology. If so, you could try Warshel's book which has more code and implementation exercises but is as difficult as the man himself.

Jensen comes closest to a detailed, general introduction from the books I've spent time with. Maybe focus on that first. I could go on for pages and pages about how I'd approach learning if I was back at undergrad so feel free to ask if you have any more questions.



Out of curiosity, is it DLPOLY that's irritating you so much?

Both of these books have good introductions to the methods you are interested in. The second one is perhaps more technical (and physical) than the first.

Essentials of Computational Chemistry by Chris Cramer

Introduction to Computational Chemistry by Frank Jensen

If you need something more theoretically rigorous, Szabo and Ostlund and A Primer in Density Functional Theory are good options.

If you are looking for resources to help you learn electronic structure theory, I recommend the textbook by Szabo and Ostlund here.