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

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Unformatted text preview: 10.675 LECTURE 7 RICK RAJTER 1. Today Meaning of HF Eigenvalues (Koopmans Thereom). Restricted HF (Roothan Equations). Basis Sets Orthoganalization SCF procedure 2. Error Evaluation Reminder, a s are positive, r s are negative. = true energy - approximation Approximation Energy Energy 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. i ( r ) ( ) Integrate out the degrees of freedom. ( x ) = j ( r ) ( ) f ( x ) = i i ( x ) j ( r ) ( 1 ) = j j ( r ) ( 1 ) x ) i ( x ) = f ( solve for spin [ dw q ( w 1 ) f ( x ) ( w 1 )] j ( r ) = j i ( r ) x 1 ) = h ( r ) N dx 2 x 2 ) r 1 (1 P 12 ) 2 ( Plugin f ( 1 ( x 2 ) N N/ 2 + N/ 2 c 1 c c c f ( r 1...
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Lec7 (1) - 10.675 LECTURE 7 RICK RAJTER 1. Today Meaning of...

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