28. Modern Electronic Structure Theory: Basis Sets

MIT 5.61 Physical Chemistry, Fall 2017
Instructor: Professor Troy Van Voorhis
View the complete course: ocw.mit.edu/5-61F17
KZbin Playlist: • MIT 5.61 Physical Chem...
Guest lecturer, Prof. Troy Van Voorhis, explores electronic structure theory. This discussion includes the topic of basis sets, which are a pre-defined set of AO basis functions for each atom in the periodic table.
License: Creative Commons BY-NC-SA
More information at ocw.mit.edu/terms
More courses at ocw.mit.edu

[@brainstormingsharing1309]

Absolutely well done and definitely keep it up!!! 👍👍👍👍👍👍

[@karthigamanivannan7922]

this lecture was so amazing ,and thank you for making concepts easier to understand in short span of time.

[@SabbirAhmed-nw2cv]

hi, at 47:19 they said the ans is 840 because there are 14 basis function. but how, In DZP carbon has 3s, 2p and 5d which make 10 basis function. can you explain how it is 14 please??

[@karthigamanivannan7922]

@@SabbirAhmed-nw2cv take p orbital as Px, Py, Pz and d orbital are five in number... So try the calculations by considering in this way.... You ll definitely get 840 as ans

[@SabbirAhmed-nw2cv]

@@karthigamanivannan7922 thanks. It took me some time to figure it out. By the way, thanks for responding❤️

[@Professional_chemist]

Excellent. Many thanks 🙏

[@imanramadan15]

Oooh thanks alot, definitely awesome

[@JI77469]

Nice lecture! I've seen papers/textbooks make use of a diabatic basis or crude adiabatic basis to convert the molecular T.I.S.E. into a matrix T.I.S.E., particularly when you have energy surface crossings. Is this ever done in actual computational chemistry (use numerics to solve the matrix T.I.S.E.)? Or is this just interesting theoretically?

[@matschreiner]

I get how the s orbitals can be expressed as gaussians, but what is the functional form of the p and d orbitals?

[@katya_eu]

why can’t my professor teach like him?😭

[@SabbirAhmed-nw2cv]

hi, at 47:19 you said the ans is 840 because there are 14 basis function. but how, In DZP carbon has 3s, 2p and 5d which make 10 basis function. can you explain how it is 14 please??

[@Phliee]

s orbital has 1 place to put 2 e's, p 3 places, d 5 places. DZP uses 3s2p1d, so 3*1+2*3+1*5 = 14.

[@SabbirAhmed-nw2cv]

@@Phliee Thanks for your reply. It means a lot to me. I also figured it out when I rewatched it. Thanks again!

[@lalitasharma6687]

Is this for undergraduate students or postgraduate students??

[@mitocw]

This course is for undergraduates. See the course on MIT OpenCourseWare for more info at: ocw.mit.edu/5-61F17. Best wishes on your studies!