{[ promptMessage ]}

Bookmark it

{[ promptMessage ]}

08-CompChem7-1 - Electron Correlations post-HF(Correlated...

Info icon This preview shows pages 1–6. Sign up to view the full content.

View Full Document Right Arrow Icon
Electron Correlations: post-HF (Correlated ab initio MO) methods and Density Functional Theory (DFT) methods Lecture 7 08.3.25 CH418 Computational Chemistry KAIST
Image of page 1

Info icon This preview has intentionally blurred sections. Sign up to view the full version.

View Full Document Right Arrow Icon
Image of page 2
Image of page 3

Info icon This preview has intentionally blurred sections. Sign up to view the full version.

View Full Document Right Arrow Icon
[2-4] . Post HF Methods ; Electron Correlation Methods. (2-4-1) L ° * . E corr = E non-rel,true - E HF : Difference between the exact non-relativistic energy and the Hartree-Fock limit energy. Static correlation : near-degeneracy effects, internal correlation : Improper description of a state by a single determinant wave function. --> Demands multi-reference determinants. cf. MCSCF and CASSCF. Dynamic correlation : from the two-electron cusp. -- Improper description for short distance multi-electron coordinates. (about 20 kcal per e pair) Multi-particle basis expansion. = Ψ Ψ = Ψ i i i i C . ts Determinan Slater :
Image of page 4
General Approaches include r 12 in the wavefunction suitable for very small systems too many difficult integrals Hylleras wavefunction for helium expand the wavefunction in a more convenient set of many electron functions
Image of page 5

Info icon This preview has intentionally blurred sections. Sign up to view the full version.

View Full Document Right Arrow Icon
Image of page 6
This is the end of the preview. Sign up to access the rest of the document.

{[ snackBarMessage ]}

What students are saying

  • Left Quote Icon

    As a current student on this bumpy collegiate pathway, I stumbled upon Course Hero, where I can find study resources for nearly all my courses, get online help from tutors 24/7, and even share my old projects, papers, and lecture notes with other students.

    Student Picture

    Kiran Temple University Fox School of Business ‘17, Course Hero Intern

  • Left Quote Icon

    I cannot even describe how much Course Hero helped me this summer. It’s truly become something I can always rely on and help me. In the end, I was not only able to survive summer classes, but I was able to thrive thanks to Course Hero.

    Student Picture

    Dana University of Pennsylvania ‘17, Course Hero Intern

  • Left Quote Icon

    The ability to access any university’s resources through Course Hero proved invaluable in my case. I was behind on Tulane coursework and actually used UCLA’s materials to help me move forward and get everything together on time.

    Student Picture

    Jill Tulane University ‘16, Course Hero Intern