Basis Sets part 1

We discuss one-electron ("atomic orbital") basis sets in quantum chemistry: Slater-type orbitals, Gaussian-type orbitals, and contracted Gaussian-type orbitals.

[@LylaLatashia]

When I took the DFT class 2 years ago, I didn't understand what is inside the basis set file and what its purpose, until I watch this video. Very clear explanation. Can't wait for part II

[@user-vp4ix6ff3b]

Thank you so much for giving us that wonderful explanation.

[@theodrosgrace9415]

Really great help, thank you,!!!! I can't wait for next session

[@benhouidganour6803]

I really was struggling with basis sets physical meaning all the time .But thanks to your videos everything is clear now.Can you please add some videos explaining the SAPT approach ?

[@elenahelm9618]

fire ty David

[@k0185123]

thank you so much!!!

[@debbiehariette6335]

thank you for this :)

[@TheNarutoShadows]

Thank you for the great informations, and if I may suggest that you dedicate a part of your next videos to basis sets that are used in the case of metals, if I'm not wrong relativistic effects tend to render the basis sets mentioned in the video unable to reproduce correctly the atoms, hence the need for other types of basis sets ,there is not much content about them online and so it would be great if you were to talk about them for a bit.

[@DavidSherrill1]

Good point! I don't really say anything about ECP's in this talk or the next one I'm going to post. Maybe on my next pass I can add something about ECP's.

[@TheNarutoShadows]

@@DavidSherrill1 thank you.

[@sooh33]

Thank you for this great explanation. Why is there no shift term when defining GTOs? If the gaussian could be shifted toward the negative in the distance axis, I think you could get more of a "cusp" that you discuss as a limitation of CGTOs. Is this mainly to reduce parameter count and compute efficiency?

[@DavidSherrill1]

Interesting idea, but the GTO's need to be centered on the atomic centers because that's the symmetry of the local density around each atom

[@sooh33]

​@@DavidSherrill1 Maybe you could handle this by shifting, calculating sums, and at the final step ignoring the "left hand side" and mirroring the rhs to get the final approximation.

[@BlueCarpetTv.]

Fye thank u

[@aysegocer3308]

❤

[@user-od4oo6yg4k]

くさんありますありがとうございます」、