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Topic: Computational chem self-education  (Read 494 times)

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Computational chem self-education
« on: November 12, 2021, 06:44:09 PM »
I'm majoring in analytical chemistry soon. I have no knowledge in computational chem, and I had no comp chem or quantum chem subjects during my BSc/MSc studies, just ordinary physical chemistry.

Since I'll have some free time after I complete the studies, I'd like to self-teach myself about comp chem methods out of pure curiosity and run calculations myself, with emphasis on chemical kinetics, dynamics and docking.

One grad student doing research in comp chem provided me free access to their institute PCs with Spartan, Gaussian, Gamess and Sybyl on. However, he has no time to teach me anything.  ;D

What is the best way to start learning comp chem? Which textbooks and online resources (apart from user guides for the programs mentioned) are the best to use for complete noobs?

Which of these available software packages are most suitable for chemical kinetics, dynamics and docking calculations?

Offline H2CO3

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Re: Computational chem self-education
« Reply #1 on: November 28, 2021, 05:23:25 AM »

personally I find self teaching quantum-chem pretty difficult, but I think if you want to use those, you should also understand the theory behind it.

That being said, I can recommend a few books:

Modern quantum chemistry : introduction to advanced electronic structure theory / Attila Szabo, Neil S. Ostlund   
Introduction to computational chemistry / Frank Jensen

You don't need to know everything in there, maybe some rough guidelines what you should understand:

What is a Slater-Determinant and why do we need it?
How to derive the canonical Hartree-Fock equations?
What is DFT, DFT functionals and the Jacobs Ladder of DFT.

If you can answer those, you can have a closer look at some other topics like:
Post HF-Methods (MP2,CI)
Coupled Cluster Methods (better explained here: Olsen: Molecular Electronic-Structure Theory)

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