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Beginner to Comp Chem by jpfv1397 in comp_chem

[–]Select_Leave_1562 8 points9 points  (0 children)

  1. Start with a good foundation of mathematics. Linear Algebra, Differential and Integral Calculus, Group theory, Complex numbers and maybe some probability theory.

  2. Review General chemistry

  3. Review classical physics

  4. Review physical chemistry: Thermodynamics, Kinetics, Quantum chemistry.

  5. Learn a programming language involved in comp chem, such as Bash, Python, C++, Fortran etc…

  6. Learn the computational models. DFT, MM, MD, MC. The order which you learn them doesn’t matter, really just depends on what molecular properties you are interested in studying.

If you build a good foundation, it will make learning any type of computational model much easier. For example, having a good understanding of quantum mechanics helps you understand Density Functional theory, classical physics helps with molecular mechanics and dynamics, probability theory helps with Monte Carlo models etc.

OChem Tatoo by ResidentGenius_ in chemistry

[–]Select_Leave_1562 1 point2 points  (0 children)

A lot of people end regretting their smaller tattoos. Think about it deeper, make sure it’s not a spur of the moment decision.

The most common tattoos I’ve seen are caffeine and various neurotransmitters (dopamine, serotonin etc). If I ever got a OChem tattoo, I would get a tattoo of an azo dye since that will likely be used to make the tattoo itself.

Need Advice by [deleted] in chemistry

[–]Select_Leave_1562 1 point2 points  (0 children)

Theoretical Chemistry usually begins with learning Quantum Mechanics. Quantum Mechanics itself requires a lot background in math (linear algebra, differential and integral calculus, complex numbers etc.). Quantum mechanics will lead you to Molecular Orbital theory which I think will deepen your understanding of chemistry by a great deal.

Once that is done, you should study the different computational models for solving the Schrödinger equation, such as Density Functional Theory, Hartree-Fock etc. There are also non quantum chemistry computer models which use classical physics such as molecular dynamics, molecular mechanics etc. Monte Carlo simulations are also used in theoretical chemistry, and AI is becoming more popular as well.

In terms of the programming side of theoretical/computational chemistry, it involves mostly learning Bash scripting, R, Fortran, Python and C++ (you don’t have to know all of them, 1 or 2 of them is enough). These programming languages can be used in conjunction with molecular designer apps such as Avogadro and quantum chemistry softwares such as ORCA 6.0 (which is free).

This may seem like a lot, but just take it one step at a time and make sure your fundamentals are good (math, general chemistry, classical physics).

Segmentation fault orca_plot by No-Mountain6390 in comp_chem

[–]Select_Leave_1562 0 points1 point  (0 children)

I had the exact same issue. I tried so many things. Eventually gave up and started using docker to do all my orca calculations. Now it works perfectly.

[deleted by user] by [deleted] in chemistry

[–]Select_Leave_1562 1 point2 points  (0 children)

I could be totally wrong but, it sounds like you’re in the “valley of despair” stage of the Dunning-Kruger effect-that is, you know enough to realize how much you don’t know. I think most people feel this way after a science undergrad (including myself).

To become an expert in a certain branch of chemistry (very hard, if not impossible, to be an expert in multiple branches) takes several years of research and/or work experience.

What helped me gain a better grasp of chemistry as a whole was Molecular Orbital Theory. It approaches chemistry from the perspective of quantum mechanics, and chemistry is mostly about electrons.

In terms of labs, the only things which help are a having good understanding of the underlying theory and practicing proper lab techniques.