w2_computational_chemistry

w2_computational_chemistry - Katie Cilwa Shaun Williams...

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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
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Kenneth Rodriguez Read Ch. 2 of Ken’s MS thesis (available as a pdf file) for an overview of computational chemistry
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Hyperchem 7.5 is available in EL 051
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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 …
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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
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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 = ∫ ∫
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