How to understand Theoretical chemistry ?

Julien · 发表于 Post on 2021-12-3 04:02:02

Hello Dear researchers,First, thank you very much for accepting me among you.
I'm a newbie in the field of Theoretical chemistry, and my knowledge is poor in this field, and I think my issues comes from the math and it's applications in theoretical chemistry, to be honest, it terrifying me, for example, when i read about the Density functionnal theory, there is too much ununderstandable mathematical formula that leave my head dazy, I wonder how those people succeeded to make programs to calculate this kind of things, program like gaussian.I really don't where to start from, I hope you could direct to the right path.

sobereva · 发表于 Post on 2021-12-3 04:09:43

If you want to learn theory and quantum chemistry from scratch, I strongly recommend carefully reading "Quantum Chemistry" written by Levine, you will gain basic knowledge about how various common methods in quantum chemistry program work. After that, if you want to obtain more comprehensively and in-depth knowledge, read "Introduction to Computational Chemistry" 3ed written by Frank Jensen, which is a very good computational chemistry book of medium level.

Julien · 发表于 Post on 2021-12-3 06:13:28

本帖最后由 Julien 于 2021-12-3 06:16 编辑

sobereva 发表于 2021-12-3 04:09
If you want to learn theory and quantum chemistry from scratch, I strongly recommend carefully readi ...

Dear Professor,
Thank you for your prompt and valuable answer, and I apologize for any disturbance, but I also so interested in making codes and scripts, could you please suggest some materials for that purpose, I would be very grateful, and could explain to me how programs compute the electron density rho, it's very important to me.

sobereva · 发表于 Post on 2021-12-3 06:53:59

Julien 发表于 2021-12-3 06:13
Dear Professor,
Thank you for your prompt and valuable answer, and I apologize for any disturbanc ...

I suggest you read "Modern Quantum Chemistry" written by Szabo, at least finish reading first half of the book. You will gain some knowledge about underlying algorithm and numerical aspect about quantum chemistry calculation, which are important for writting your own code.

zjxitcc · 发表于 Post on 2021-12-3 09:30:59

Besides reading "Modern Quantum Chemistry" of Szabo, you can read the source code of PySCF(https://github.com/pyscf/pyscf) if you have further questions upon coding.

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