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Hello, Professor! Thank you for an insightful lecture! I have a couple of questions: 1) How exactly close in energy a pair of determinants must be to require multireference treatment? Is there a way to know this on a case-by-case basis? 2) In the example of double bond rotation (fig. 2 from your 1998 paper) what makes the two degenerate configurations, representing the TS, different? In the case of H2, the bonding and antibonding orbitals represented two qualitatively different ways for electrons to populate the space around the nuclei, but in the ethene case I don't see how the two presented orbitals differ qualitatively. In other words, how is that we are missing some electron density in some parts of the TS if we include only one configuration but not the other? 3) In the case of bond dissiciation in polar condensed phase (e.g. HF in water becomes H+ and F-) it seems to me that ionic contributions from RHF treatment are actually required to describe bond heterolysis. On the other hand, the covalent terms seem to be irrelevant. So, do I understand correctly that in case of heterolysis RHF error comes from covalent terms (besides the dynamic correlation part), the opposite of H2 dissociation in vacuum?

This is really the video that I'm looking for! Thank you very much! 😊

Isn't bond energy = 0.5×k(θ-θeq)^2 Why have U used E= k((θ-θeq)^2

Shouldn't (m_s)_1h be equal to -h/2 here 21:26?

Just starting in chemistry on my own and i have some background in ml/ds/cs. This is such a good intro to these methods. Thank you.

omg I loved it, thank u so much, I learned a lot, the cat is amazing

Greetings from Taiwan! Since I've been working with the OPLS force field recently, it's been really insightful to understand what those parameters represent. The approaches used in force field methods have been very inspiring. Thank you for your great effort!

goooood

thank you so much!!!

Thank you this is amaIng

Thank you so much for the Notes on building D at 37:00 . I was writing my own RHF program for learning and tried using the number of basis functions instead of electrons. This is the first source I found where it's made clear to use the number of electrons. Im eternally grateful to you, for saving me porbably multiple additional days of debugging!

Thank you very much for this explanation. is it possible to have the slides?

Thank you so much for giving us that wonderful explanation.

Thank you, professor.

Great class, professor.

Thank you very much for your videos Professor!! They are so good!

18:00 slide dialectrics, fwiw:) 27:00, further -> farther?

This is akin to the high dimensional optimization done every 5 minutes to determine real time dispatch of generators on the grid. N ~ 6000-15000. I’m new to this- it’s very cool. Are the governing eqns close to linear?

SVD baby!

Thank you for the very helpful video, this is the best explanation I found to get an introduction to computational chemistry as a chemistry student. Good job 👍

sir when i calculated rdf by lammps the peak for some atoms are very high especially for those atoms which concentration is low, sir how i could decrease the peak value. thank you so much sir

Hello sir, thank you for this explanatory lectures on Computational Chemistry which I needed a lot. May I ask which sources did you used as a text book for example while preparing these lectures?

good job, I'm not verry good in English🤣🤣🤣🤣🤣🤣 but I try to understand and all thing understanble....great

Thank you for the lecture. It really means a lot

Thank you for the nice lecture!

Excellent :)

Thank you very much!!!

These are the best videos on electronic structure theory that I have found. Very clear and helpful for a physics person moving into chemistry.

I love your videos you're always so humble, sincere and helpful. I love your cat its so cute, such a rompy little one :))

Thanks for the lecture professor I have two questions. 1) is it only applicable for ground state only . 2) in the term of when you said it's an exact theory but it's exchange correlation energy functional if that's the issue here so can we just “ignore” it since it's very small term and the remaining term can be treated as by average value of them as Born Oppenheimer approximation. I hope it make sense

Professor, I'm in my second research project as an undegraduate here in USP, Brasil; and I've watched your videos since day zero. Thanks a lot for all your knowledge and your will to share it. You're an incredible teacher!

Cat

How can physicists discount that an electron can spin around its own axis when, in fact, it has mass? How did they come to the conclusion that spinning is not something electrons do? No physicist has explained this point of view.

$\vec{r}^{\mkern3mu\prime}$ will help with overlapping of prime symbol and the arrow symbol.

Thank you Prof. Sherrill on the excellent explanation of the HF Theory! You covered almost all the relevant questions that popped into my head which made it a very clear lecture! I had a hard time understanding this from my own professor here in austria, so thank you very much!

OMG.!! Thank u so much for those lectures.!!! I can't understand it in books !!

I'm here for the cat.

Watching your videos to prepare…because I hope they can waive the calculus 2 prerequisite and let me into the atomic theory class at my school!!

the quantum cat ..!!

Please give some about free software for QM/MM calculation for academic purposes

I heard someone mention hartree-fock so I looked it up on youtube and found this video. I have no foundation for any of this stuff so I have no idea what's going on. I have so much to learn before I can understand this...

go jackets

Thanks a lot sir...this helped a lot

Can you recommend a textbook that would be good for beginners that are starting computational chemistry research?

Thank you!!!!!

Great video sir.

The cat made the vid🐈 ❤

Hi Professor, what's the name of the book you mention at around 11:20? Can't quite make it out. Best Wishes. Peter

Thanks a lot for sharing this. Would be nice if you share the information about the references because is hard to read this information from the slides.

Thank you so much, professor