Oh, wow, oh, oh, wow, oh, wow, oh, wow.

Oh, wow.

Oh, my. Hello, you're listening to The Science of Everything podcast episode 120 Computational Chemistry Part 2.

I'm your host, James Fodor.

This episode, we will continue from the previous episode, which of course is the prerequisite,

and talk about computational chemistry, particularly we're going to continue on from where we left off last time and talk about

how you can actually make proximate estimates of what your wave functions are going to be, which

you can then use to solve the Hartree-Folk equation. So we'll talk about the basis functions that are

used for that purpose. I will then go on to talk about methods for incorporating electron

correlation in order to increase the accuracy of these methods and some of the techniques that are used there.

Then, once we're done with that, I'll talk about some of the other approaches to estimating molecular structure and energies.

Particularly, I'll talk about semi-emperical methods and density functional theory,

which are kind of like two different takes to ab initio calculations on how to work out molecular structure and energies.

And finally, at the very end, I will talk about at a higher level, something called molecular mechanics or molecular dynamics,

which is a method of simulating larger molecules

using classical mechanics. So there's quite a bit to get through. And as I said, the episode

119 part one of this two-part series is an absolute prerequisite in the sense that you probably

won't be able to follow what I'm talking about if you haven't listened to that. So strong warning

there. If you haven't done so, please go back and listen to that first.

That being said, let us get started by just briefly reviewing where we got up to last time.

So remember, the whole sort of premise of what we're trying to do here is to solve for the molecular

wave function of some molecule, you know, a bunch of different atoms bonded together.

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