Energy Relations for Functional Groups and Their Interactions

ENERGY RELATIONS FOR FUNCTIONAL GROUPS AND THEIR INTERACTIONS 

1 The Fragment Energy Concept and Fragment Interaction Energies 

Density functional theory provides the means for defining fragment energies, based on the following, simple principle the fuzzy electron density fragment of a functional group, together with the associated set of nuclei, is treated as a complete 

2 Approximate Conformation Optimization from Fragment Models 

Whereas density functional theory guaranties that for the ground electronic state of molecules the electron density determines the energy, the actual construction of such energy functions from first principles is a problem of considerable complexity. The electron densities computed by the MEDLA method suggest various approximations to the molecular energy of large systems. 

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Energy Relations for Functional Groups and their Interactions... 

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