Optimisation of Energy Parameters
In this chapter we shall be concerned once again with the very basis of the CFF concept. It will be recalled that this concept way be formulated as: choice of analytical forms of potential energy functions for a faaily of molecules; selection of initial values of the parameters of the energy functions; calculation of any desired observable property of each wolecule; optimisation of the energy parameters to provide a better fit between calculated and weasured observables. We shall treat here this concluding step.
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