w2_computational_chemistry

w2_computational_chemistry - Shaun Williams Kenneth...

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Unformatted text preview: Shaun Williams Kenneth Rodriguez Shannon Teeters- Kennedy You have two PCs at your disposal in EL 0051. Coe Group Members can let you in when I’m not around. Katie Cilwa Summit Shah Alexandra Sudnitsyn Frank Hrovat Kenneth Rodriguez Read Ch. 2 of Ken’s MS thesis (available as a pdf file) for an overview of computational chemistry Hyperchem 7.5 is available in EL 051 To calculate the energy of an atomic or molecular system you have to choose between a multitude of methods. In Hyperchem, you start at the “Setup” menu … • Models of molecules and their interactions - molecules often modeled by point charges, interactions by model force fields • Least sophisticated treatment • Can do largest systems Forcefields in Hyperchem • Quantum mechanical treatment with shortcuts in the evaluation of 4-index (Coulomb and Exchange) integrals • Better than MM, not as good as ab initio • Can do larger systems than ab initio • Only valence electrons Semi-empirical methods in Hyperchem ( 29 ) 2 ( ) 1 ( ) 2 ( ) 2 ( 1 ) 1 ( ) 1 ( 2 , 1 dr dr r σ λ ν μ λσ μν Φ Φ Φ Φ = ∫ ∫ These integrals are assigned values by empirical...
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This note was uploaded on 07/17/2008 for the course CHEM 694 taught by Professor Dr.coe during the Spring '05 term at Ohio State.

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w2_computational_chemistry - Shaun Williams Kenneth...

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