Computational Chemistry 4.20 - Canonical Hartree-Fock Equations
Short lecture on the canonical Hartree-Fock equations for molecular systems.
For a given molecular Hamiltonian, there are an infinite number of sets of spin orbitals which are equally valid solutions to the Schrodinger equation. We can transform any set of orbitals into any other with the appropriate unitary matrix, through a procedure called a unitary transformation. All molecular properties are invariant to the choice of spin orbital set we ultimately make. In the previous video, we saw the Hartree-Fock equations in their non-canonical form, where every orbital contributes the the result of the Fock operator acting on a spin orbital. In canonical form, the set of Lagrange multipliers form a diagonal matrix, and the spin orbitals are pseudo-eigenfunctions of the Fock operator. For a given Hamiltonian, there exists exactly one such set of canonical spin orbitals.
Notes Slide: https://i.imgur.com/33W2WxW.png
-- About TMP Chem --
All TMP Chem content is free for everyone, everywhere, and created independently by Trent Parker.
Email: [email protected]
-- Video Links --
Course Playlist: • Computational Chemistry
Chapter Playlist: • Hartree-Fock Theory
Other Courses: • PChem Course Intros
Channel Info: • About TMP Chem
-- Social Links --
Facebook: / tmpchem
Twitter: / tmpchem
LinkedIn: / tmpchem
Imgur: https://tmpchem.imgur.com
GitHub: https://www.github.com/tmpchem
-- Equipment --
Microphone: Blue Yeti USB Microphone
Drawing Tablet: Wacom Intuos Pen and Touch Small
Drawing Program: Autodesk Sketchbook Express
Screen Capture: Corel Visual Studio Pro X8
Watch video Computational Chemistry 4.20 - Canonical Hartree-Fock Equations online without registration, duration hours minute second in high quality. This video was added by user TMP Chem 24 March 2018, don't forget to share it with your friends and acquaintances, it has been viewed on our site 7,963 once and liked it 67 people.