Geometry Optimization in Computational Chemistry

Learn how computational chemistry programs optimize molecular geometries.

[@thelocalsage]

great video! took a computational chemistry course a year ago and we weren’t able to get to a lot of the stuff with Hessians or transition states, so this was extra interesting!!

[@Dr.AmjadAli-393]

Fantastic lecture Sir....

[@quantphobia2944]

Thank you Dr. Sherrill, this helps a lot in firming my understanding towards basics of geometry optimization. I was wondering what table you were talking about to get an approximate hessian?? Could you please provide some references where I can find these tables? Also, how quasi Newton-Rapshon method differs from Newton-Rapshon method?

[@alexhernandezherrera5198]

great video, thanks a lot Dr

[@RKumawatFilms]

Nicely explained.

[@JeffMTX]

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?

[@nijatshukurov9022]

Can we get more videos, they are so helpful.

[@anujray3769]

This is Great 👍 Sir can you recommend some primer text books to learn computational chemistry

[@abdahmad7816]

Great video! I am working on optimization an enzyme using ONIOM(QM:MM) by utilizing gaussian software. I have tried many options to optimize it, however, the protein did not converge! Please, could you provide helpful keywords to get optimization done. Thank you much!

[@DavidSherrill1]

I haven't done any QM:MM computations myself, so I'm not familiar with the keywords, unfortunately. Proteins are tricky because if you chop out too much of the protein to form a small chemical model for QM, the model might fly apart if you optimize it! QM:MM sounds like a good idea. You might be able to apply some constraints to some of the atoms in the MM region. If you have a crystal structure, you might not really need to optimize it, unless you've tweaked the structure or something.

[@blackmagicasmr1556]

Oh... The Enterprises in the background :)

[@swagotomsarkar2994]

Good Job, Professor. Could you please make a video how to optimise geometry by using computational software, please?

[@DavidSherrill1]

Hm, specific software gets tricky, because there are so many programs out there! But I did give the example of the Psi4 software, at least, which is free and open-source: www.psicode.org

[@JeffMTX]

SVD baby!

[@ahmedhegazy8236]

Could you please sir make avideo about understanding dihedral angle

[@DavidSherrill1]

Maybe? If I get time after I tackle some bigger topics, I'll think about it

[@alexanderm2220]

Star trek ftw