Lec7 (1) - 10.675 LECTURE 7 RICK RAJTER 1 Today → Meaning...

Info iconThis preview shows pages 1–2. Sign up to view the full content.

View Full Document Right Arrow Icon

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

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

Unformatted text preview: 10.675 LECTURE 7 RICK RAJTER 1. Today → Meaning of HF Eigenvalues (Koopman’s Thereom). → Restricted HF (Roothan Equations). Basis Sets → → Orthoganalization → SCF procedure 2. Error Evaluation Reminder, a ’s are positive, r ’s are negative. Δ = true energy - approximation Approximation Energy Δ Energy Δ Frozen Orbitals (shell shifts) a − r − No electron correlation (repulsion) a + r − No Geometry Relaxation (sp3 to sp2) a − r − Note, the errors in the ”no electron” correlation cancel out. 3. ”Restricted” (closed-shell paired electrons) HF: The Roothan Equations. Ψ i ( r ) α ( ω ) Integrate out the degree’s of freedom. χ ( x ) = Ψ j ( r ) β ( ω ) f ( x ) = i χ i ( x )Ψ j ( r ) α ( ω 1 ) = j Ψ j ( r ) α ( ω 1 ) x ) χ i ( x ) = f ( solve for spin β [ dw q α ( w 1 ) f ( x ) α ( w 1 )]Ψ j ( r ) = j Ψ i ( r ) x 1 ) = h ( r ) N dx 2 χ ∗ x 2 ) r − 1 (1 − P 12 ) χ 2 ( Plugin f ( 1 ( x 2 ) N N/ 2 + N/ 2 c 1 c → c α c β f ( r 1...
View Full Document

{[ snackBarMessage ]}

Page1 / 3

Lec7 (1) - 10.675 LECTURE 7 RICK RAJTER 1 Today → Meaning...

This preview shows document pages 1 - 2. Sign up to view the full document.

View Full Document Right Arrow Icon
Ask a homework question - tutors are online